2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid

C31H36ClNO4 — CID 10436753

IUPAC2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid
SMILESCCCCCCCN(CCc1ccc(Cl)cc1)C(=O)Cc1ccc(COc2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H36ClNO4/c1-2-3-4-5-8-20-33(21-19-24-15-17-27(32)18-16-24)30(34)22-25-11-13-26(14-12-25)23-37-29-10-7-6-9-28(29)31(35)36/h6-7,9-18H,2-5,8,19-23H2,1H3,(H,35,36)
InChIKeyRLELFOUVBVIHBC-UHFFFAOYSA-N
MW522.09 g/mol
LogP7.20
Rot. Bonds15

About 2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid

2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid (PubChem CID 10436753) has the molecular formula C31H36ClNO4 and a molecular weight of 522.09 g/mol. Its IUPAC name is 2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid
PubChem CID10436753
Molecular FormulaC31H36ClNO4
Molecular Weight522.09 g/mol
Exact Mass521.23
IUPAC Name2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid
SMILESCCCCCCCN(CCc1ccc(Cl)cc1)C(=O)Cc1ccc(COc2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H36ClNO4/c1-2-3-4-5-8-20-33(21-19-24-15-17-27(32)18-16-24)30(34)22-25-11-13-26(14-12-25)23-37-29-10-7-6-9-28(29)31(35)36/h6-7,9-18H,2-5,8,19-23H2,1H3,(H,35,36)
InChIKeyRLELFOUVBVIHBC-UHFFFAOYSA-N
XLogP7.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
2-[(2-pentylphenyl)methoxy]benzoic acid
CID 67780957
N-(2-aminoethyl)-2-(4-chlorophenyl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 120887035
1-[2-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 2763955
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
(2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid
CID 10276770
3-[pentyl-(2-phenylacetyl)amino]propanoic acid
CID 82325109
2-[2-[4-[2-[(2,4-difluorophenyl)methyl-heptylamino]-2-oxoethoxy]-3-methoxyphenyl]ethoxy]benzoic acid
CID 10008181
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
N,N-dihexyl-3-phenylpropanamide
CID 532921

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid?
The IUPAC name of 2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid (CID 10436753) is 2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid.
What is the SMILES notation for 2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid?
The canonical SMILES for 2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid is CCCCCCCN(CCc1ccc(Cl)cc1)C(=O)Cc1ccc(COc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid?
The InChIKey is RLELFOUVBVIHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClNO4/c1-2-3-4-5-8-20-33(21-19-24-15-17-27(32)18-16-24)30(34)22-25-11-13-26(14-12-25)23-37-29-10-7-6-9-28(29)31(35)36/h6-7,9-18H,2-5,8,19-23H2,1H3,(H,35,36).
What are the key properties of 2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid?
2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid has a molecular weight of 522.09 g/mol, XLogP of 7.20, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[2-(4-chlorophenyl)ethyl-heptylamino]-2-oxoethyl]phenyl]methoxy]benzoic acid is sourced from PubChem (CID 10436753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).