methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate

C30H41NO5 — CID 101452633

IUPACmethyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)C(CC(CC)CCCC)C(Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C30H41NO5/c1-7-10-11-22(8-2)20-27(21(4)23-12-14-24(15-13-23)29(32)35-6)28(30(33)36-9-3)31-25-16-18-26(34-5)19-17-25/h12-19,22,27-28,31H,4,7-11,20H2,1-3,5-6H3
InChIKeyQFEBAOZSLJPFRZ-UHFFFAOYSA-N
MW495.66 g/mol
LogP6.76
Rot. Bonds15

About methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate

methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate (PubChem CID 101452633) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate
PubChem CID101452633
Molecular FormulaC30H41NO5
Molecular Weight495.66 g/mol
Exact Mass495.30
IUPAC Namemethyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)C(CC(CC)CCCC)C(Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C30H41NO5/c1-7-10-11-22(8-2)20-27(21(4)23-12-14-24(15-13-23)29(32)35-6)28(30(33)36-9-3)31-25-16-18-26(34-5)19-17-25/h12-19,22,27-28,31H,4,7-11,20H2,1-3,5-6H3
InChIKeyQFEBAOZSLJPFRZ-UHFFFAOYSA-N
XLogP6.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[5-ethoxy-4-(4-methoxyanilino)-3-[2-(methoxymethoxy)ethyl]-5-oxopent-1-en-2-yl]benzoate
CID 101452632
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate
CID 90747812
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 4-(hexadecan-3-ylamino)benzoate
CID 23457806
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hept-6-enoate
CID 134918506
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 75046363

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate (CID 101452633) is methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate is C=C(c1ccc(C(=O)OC)cc1)C(CC(CC)CCCC)C(Nc1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate?
The InChIKey is QFEBAOZSLJPFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO5/c1-7-10-11-22(8-2)20-27(21(4)23-12-14-24(15-13-23)29(32)35-6)28(30(33)36-9-3)31-25-16-18-26(34-5)19-17-25/h12-19,22,27-28,31H,4,7-11,20H2,1-3,5-6H3.
What are the key properties of methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate?
methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate has a molecular weight of 495.66 g/mol, XLogP of 6.76, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-5-ethylnon-1-en-2-yl]benzoate is sourced from PubChem (CID 101452633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).