2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C32H31NO5 — CID 66773644

IUPAC2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C32H31NO5/c1-37-27-19-26(20-28(21-27)38-2)31(34)33(18-8-11-23-9-4-3-5-10-23)22-24-14-16-25(17-15-24)29-12-6-7-13-30(29)32(35)36/h3-7,9-10,12-17,19-21H,8,11,18,22H2,1-2H3,(H,35,36)
InChIKeyRMOMKWRDIVWYSW-UHFFFAOYSA-N
MW509.60 g/mol
LogP6.34
Rot. Bonds11

About 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66773644) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66773644
Molecular FormulaC32H31NO5
Molecular Weight509.60 g/mol
Exact Mass509.22
IUPAC Name2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C32H31NO5/c1-37-27-19-26(20-28(21-27)38-2)31(34)33(18-8-11-23-9-4-3-5-10-23)22-24-14-16-25(17-15-24)29-12-6-7-13-30(29)32(35)36/h3-7,9-10,12-17,19-21H,8,11,18,22H2,1-2H3,(H,35,36)
InChIKeyRMOMKWRDIVWYSW-UHFFFAOYSA-N
XLogP6.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66773644) is 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is COc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is RMOMKWRDIVWYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO5/c1-37-27-19-26(20-28(21-27)38-2)31(34)33(18-8-11-23-9-4-3-5-10-23)22-24-14-16-25(17-15-24)29-12-6-7-13-30(29)32(35)36/h3-7,9-10,12-17,19-21H,8,11,18,22H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 509.60 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66773644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).