18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid

C34H51NO6 — CID 70481548

IUPAC18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid
SMILESCOc1ccc(NC(=O)c2c(CCCCCCCCCCCCCCCCCC(=O)O)cc(OC)cc2OC)cc1
InChIInChI=1S/C34H51NO6/c1-39-29-23-21-28(22-24-29)35-34(38)33-27(25-30(40-2)26-31(33)41-3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-32(36)37/h21-26H,4-20H2,1-3H3,(H,35,38)(H,36,37)
InChIKeyZRMXDZJJCKHZPC-UHFFFAOYSA-N
MW569.78 g/mol
LogP8.83
Rot. Bonds23

About 18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid

18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid (PubChem CID 70481548) has the molecular formula C34H51NO6 and a molecular weight of 569.78 g/mol. Its IUPAC name is 18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid.

Molecular Properties

Compound Name18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid
PubChem CID70481548
Molecular FormulaC34H51NO6
Molecular Weight569.78 g/mol
Exact Mass569.37
IUPAC Name18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid
SMILESCOc1ccc(NC(=O)c2c(CCCCCCCCCCCCCCCCCC(=O)O)cc(OC)cc2OC)cc1
InChIInChI=1S/C34H51NO6/c1-39-29-23-21-28(22-24-29)35-34(38)33-27(25-30(40-2)26-31(33)41-3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-32(36)37/h21-26H,4-20H2,1-3H3,(H,35,38)(H,36,37)
InChIKeyZRMXDZJJCKHZPC-UHFFFAOYSA-N
XLogP8.83
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.78
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
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7-(2-methoxyphenyl)heptanoic acid
CID 59451681
2-hept-6-enyl-4,6-dimethoxybenzoic acid
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8-(3,5-dimethoxyphenyl)octanoic acid
CID 14427818
6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid
CID 22910786
4-[5-methoxy-2-(methylamino)phenyl]butanoic acid
CID 54536121
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
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CID 15840218

Frequently Asked Questions

What is the IUPAC name of 18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid?
The IUPAC name of 18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid (CID 70481548) is 18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid.
What is the SMILES notation for 18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid?
The canonical SMILES for 18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid is COc1ccc(NC(=O)c2c(CCCCCCCCCCCCCCCCCC(=O)O)cc(OC)cc2OC)cc1.
What is the InChIKey of 18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid?
The InChIKey is ZRMXDZJJCKHZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO6/c1-39-29-23-21-28(22-24-29)35-34(38)33-27(25-30(40-2)26-31(33)41-3)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-32(36)37/h21-26H,4-20H2,1-3H3,(H,35,38)(H,36,37).
What are the key properties of 18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid?
18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid has a molecular weight of 569.78 g/mol, XLogP of 8.83, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3,5-dimethoxy-2-[(4-methoxyphenyl)carbamoyl]phenyl]octadecanoic acid is sourced from PubChem (CID 70481548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).