CID 143456140

C46H61INO4 — CID 143456140

IUPAC—
SMILESCC.CC.CC(=O)C1=C[CH]1.CCC.CCC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(CC)cc1[C@H](C1=C[CH]1)c1cccc(C)c1C1=C[CH]1.I
InChIInChI=1S/C34H35NO3.C5H5O.C3H8.2C2H6.HI/c1-6-23-11-18-30(35(32(36)7-2)21-26-16-17-27(37-4)20-31(26)38-5)29(19-23)34(25-14-15-25)28-10-8-9-22(3)33(28)24-12-13-24;1-4(6)5-2-3-5;1-3-2;2*1-2;/h8-20,34H,6-7,21H2,1-5H3;2-3H,1H3;3H2,1-2H3;2*1-2H3;1H/t34-;;;;;/m1...../s1
InChIKeyYDLGHVRVWQMVAZ-AJSBVWIDSA-N
MW818.90 g/mol
LogP12.20
Rot. Bonds12

About CID 143456140

CID 143456140 (PubChem CID 143456140) has the molecular formula C46H61INO4 and a molecular weight of 818.90 g/mol.

Molecular Properties

Compound NameCID 143456140
PubChem CID143456140
Molecular FormulaC46H61INO4
Molecular Weight818.90 g/mol
Exact Mass818.36
IUPAC Name—
SMILESCC.CC.CC(=O)C1=C[CH]1.CCC.CCC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(CC)cc1[C@H](C1=C[CH]1)c1cccc(C)c1C1=C[CH]1.I
InChIInChI=1S/C34H35NO3.C5H5O.C3H8.2C2H6.HI/c1-6-23-11-18-30(35(32(36)7-2)21-26-16-17-27(37-4)20-31(26)38-5)29(19-23)34(25-14-15-25)28-10-8-9-22(3)33(28)24-12-13-24;1-4(6)5-2-3-5;1-3-2;2*1-2;/h8-20,34H,6-7,21H2,1-5H3;2-3H,1H3;3H2,1-2H3;2*1-2H3;1H/t34-;;;;;/m1...../s1
InChIKeyYDLGHVRVWQMVAZ-AJSBVWIDSA-N
XLogP12.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.90
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
CID 76603571
ethyl 4-[4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-[hydroxy-(3-methoxy-2-methylphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 76602978
ethyl 2-(dimethylamino)-2-(5-ethyl-2-methoxyphenyl)acetate
CID 116914250
ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 76603295
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 2657594
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
N-butan-2-yl-N-[(2,4-dimethoxyphenyl)methyl]butanamide
CID 71107072
2-(4-aminophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 119682696
3-(N-acetyl-2,4-dimethoxyanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113130141
2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117321879
N-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-N-(4-ethylphenyl)acetamide
CID 46054716

Frequently Asked Questions

What is the IUPAC name of CID 143456140?
The IUPAC name of CID 143456140 (CID 143456140) is not available.
What is the SMILES notation for CID 143456140?
The canonical SMILES for CID 143456140 is CC.CC.CC(=O)C1=C[CH]1.CCC.CCC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(CC)cc1[C@H](C1=C[CH]1)c1cccc(C)c1C1=C[CH]1.I.
What is the InChIKey of CID 143456140?
The InChIKey is YDLGHVRVWQMVAZ-AJSBVWIDSA-N. The full InChI is InChI=1S/C34H35NO3.C5H5O.C3H8.2C2H6.HI/c1-6-23-11-18-30(35(32(36)7-2)21-26-16-17-27(37-4)20-31(26)38-5)29(19-23)34(25-14-15-25)28-10-8-9-22(3)33(28)24-12-13-24;1-4(6)5-2-3-5;1-3-2;2*1-2;/h8-20,34H,6-7,21H2,1-5H3;2-3H,1H3;3H2,1-2H3;2*1-2H3;1H/t34-;;;;;/m1...../s1.
What are the key properties of CID 143456140?
CID 143456140 has a molecular weight of 818.90 g/mol, XLogP of 12.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143456140 is sourced from PubChem (CID 143456140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).