4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

C35H37NO5 — CID 72714827

IUPAC4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H37NO5/c37-34(38)11-6-23-36(25-29-18-20-32(21-19-29)35(39)40)24-22-31-9-4-5-10-33(31)41-26-30-16-14-28(15-17-30)13-12-27-7-2-1-3-8-27/h1-5,7-10,14-21H,6,11-13,22-26H2,(H,37,38)(H,39,40)
InChIKeyJQJQHEDFTNHFHW-UHFFFAOYSA-N
MW551.68 g/mol
LogP6.66
Rot. Bonds16

About 4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 72714827) has the molecular formula C35H37NO5 and a molecular weight of 551.68 g/mol. Its IUPAC name is 4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
PubChem CID72714827
Molecular FormulaC35H37NO5
Molecular Weight551.68 g/mol
Exact Mass551.27
IUPAC Name4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H37NO5/c37-34(38)11-6-23-36(25-29-18-20-32(21-19-29)35(39)40)24-22-31-9-4-5-10-33(31)41-26-30-16-14-28(15-17-30)13-12-27-7-2-1-3-8-27/h1-5,7-10,14-21H,6,11-13,22-26H2,(H,37,38)(H,39,40)
InChIKeyJQJQHEDFTNHFHW-UHFFFAOYSA-N
XLogP6.66
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546279
4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546295
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291
4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546299
4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546284
4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 74061629
4-[[4-carboxybutyl-[[2-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 23546310
4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 10188686
4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546243
4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
CID 69244469
5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane
CID 145046976

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (CID 72714827) is 4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is O=C(O)CCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is JQJQHEDFTNHFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO5/c37-34(38)11-6-23-36(25-29-18-20-32(21-19-29)35(39)40)24-22-31-9-4-5-10-33(31)41-26-30-16-14-28(15-17-30)13-12-27-7-2-1-3-8-27/h1-5,7-10,14-21H,6,11-13,22-26H2,(H,37,38)(H,39,40).
What are the key properties of 4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 551.68 g/mol, XLogP of 6.66, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 72714827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).