methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate

C69H87N3O15 — CID 158766534

IUPACmethyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCC(O)C(=O)Nc1ccccc1.COC(=O)CCCCCC(OCc1cccc(OC)c1)C(=O)N(Cc1cccc(OC)c1)c1ccccc1.COC(=O)CCCCCC(OCc1cccc(OC)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C31H37NO6.C23H29NO5.C15H21NO4/c1-35-27-16-10-12-24(20-27)22-32(26-14-6-4-7-15-26)31(34)29(18-8-5-9-19-30(33)37-3)38-23-25-13-11-17-28(21-25)36-2;1-27-20-13-9-10-18(16-20)17-29-21(14-7-4-8-15-22(25)28-2)23(26)24-19-11-5-3-6-12-19;1-20-14(18)11-7-3-6-10-13(17)15(19)16-12-8-4-2-5-9-12/h4,6-7,10-17,20-21,29H,5,8-9,18-19,22-23H2,1-3H3;3,5-6,9-13,16,21H,4,7-8,14-15,17H2,1-2H3,(H,24,26);2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3,(H,16,19)
InChIKeyIPIHIOHQOCMPQW-UHFFFAOYSA-N
MW1198.46 g/mol
LogP12.40
Rot. Bonds35

About methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate

methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate (PubChem CID 158766534) has the molecular formula C69H87N3O15 and a molecular weight of 1198.46 g/mol. Its IUPAC name is methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate
PubChem CID158766534
Molecular FormulaC69H87N3O15
Molecular Weight1198.46 g/mol
Exact Mass1197.61
IUPAC Namemethyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCC(O)C(=O)Nc1ccccc1.COC(=O)CCCCCC(OCc1cccc(OC)c1)C(=O)N(Cc1cccc(OC)c1)c1ccccc1.COC(=O)CCCCCC(OCc1cccc(OC)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C31H37NO6.C23H29NO5.C15H21NO4/c1-35-27-16-10-12-24(20-27)22-32(26-14-6-4-7-15-26)31(34)29(18-8-5-9-19-30(33)37-3)38-23-25-13-11-17-28(21-25)36-2;1-27-20-13-9-10-18(16-20)17-29-21(14-7-4-8-15-22(25)28-2)23(26)24-19-11-5-3-6-12-19;1-20-14(18)11-7-3-6-10-13(17)15(19)16-12-8-4-2-5-9-12/h4,6-7,10-17,20-21,29H,5,8-9,18-19,22-23H2,1-3H3;3,5-6,9-13,16,21H,4,7-8,14-15,17H2,1-2H3,(H,24,26);2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3,(H,16,19)
InChIKeyIPIHIOHQOCMPQW-UHFFFAOYSA-N
XLogP12.40
TPSA223.79 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.46
LogP ≤ 512.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate with MolForge

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Related Compounds

methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate
CID 59316182
2-[(3,5-dimethoxyphenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide;N'-hydroxy-2-[(3-methoxyphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-N-phenyloctanediamide;N'-hydroxy-2-[(3-methoxyphenyl)methoxy]-N-phenyloctanediamide;N'-hydroxy-2-[(4-methylphenyl)methoxy]-N-phenyloctanediamide;N'-hydroxy-2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide
CID 158147056
methyl (7S)-8-anilino-7-[(4-methoxyphenyl)methoxy]-8-oxooctanoate
CID 68698621
2-[(3-phenoxyphenyl)methoxy]-N-phenyloctanediamide
CID 145473758
methyl 9-anilino-8-methoxy-9-oxononanoate
CID 59316213
N'-hydroxy-2-[(4-methoxyphenyl)methoxy]-N-phenylnonanediamide
CID 25066354
N'-hydroxy-2-[(4-methoxyphenyl)methoxy]-N-phenylheptanediamide
CID 25065926
2-[(3-methoxyphenyl)methoxy]dodecanoic acid
CID 67004671
N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate
CID 159093312
2-[(3-methoxyphenyl)methoxy]pentanehydrazide
CID 83047753
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 86986127
2-(3-methoxyphenyl)-N-phenylacetamide
CID 2598681

Frequently Asked Questions

What is the IUPAC name of methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate?
The IUPAC name of methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate (CID 158766534) is methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate?
The canonical SMILES for methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate is COC(=O)CCCCCC(O)C(=O)Nc1ccccc1.COC(=O)CCCCCC(OCc1cccc(OC)c1)C(=O)N(Cc1cccc(OC)c1)c1ccccc1.COC(=O)CCCCCC(OCc1cccc(OC)c1)C(=O)Nc1ccccc1.
What is the InChIKey of methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate?
The InChIKey is IPIHIOHQOCMPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6.C23H29NO5.C15H21NO4/c1-35-27-16-10-12-24(20-27)22-32(26-14-6-4-7-15-26)31(34)29(18-8-5-9-19-30(33)37-3)38-23-25-13-11-17-28(21-25)36-2;1-27-20-13-9-10-18(16-20)17-29-21(14-7-4-8-15-22(25)28-2)23(26)24-19-11-5-3-6-12-19;1-20-14(18)11-7-3-6-10-13(17)15(19)16-12-8-4-2-5-9-12/h4,6-7,10-17,20-21,29H,5,8-9,18-19,22-23H2,1-3H3;3,5-6,9-13,16,21H,4,7-8,14-15,17H2,1-2H3,(H,24,26);2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3,(H,16,19).
What are the key properties of methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate?
methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate has a molecular weight of 1198.46 g/mol, XLogP of 12.40, 35 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-anilino-7-hydroxy-8-oxooctanoate;methyl 8-anilino-7-[(3-methoxyphenyl)methoxy]-8-oxooctanoate;methyl 7-[(3-methoxyphenyl)methoxy]-8-[N-[(3-methoxyphenyl)methyl]anilino]-8-oxooctanoate is sourced from PubChem (CID 158766534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).