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

C33H33NO6 — CID 23079111

IUPAC2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C33H33NO6/c1-38-29-20-26(21-30(39-2)31(29)40-3)32(35)34(19-9-12-23-10-5-4-6-11-23)22-24-15-17-25(18-16-24)27-13-7-8-14-28(27)33(36)37/h4-8,10-11,13-18,20-21H,9,12,19,22H2,1-3H3,(H,36,37)
InChIKeyPFMLIISTMNNEBF-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.35
Rot. Bonds12

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

2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid (PubChem CID 23079111) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid
PubChem CID23079111
Molecular FormulaC33H33NO6
Molecular Weight539.63 g/mol
Exact Mass539.23
IUPAC Name2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C33H33NO6/c1-38-29-20-26(21-30(39-2)31(29)40-3)32(35)34(19-9-12-23-10-5-4-6-11-23)22-24-15-17-25(18-16-24)27-13-7-8-14-28(27)33(36)37/h4-8,10-11,13-18,20-21H,9,12,19,22H2,1-3H3,(H,36,37)
InChIKeyPFMLIISTMNNEBF-UHFFFAOYSA-N
XLogP6.35
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid (CID 23079111) is 2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid is COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is PFMLIISTMNNEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO6/c1-38-29-20-26(21-30(39-2)31(29)40-3)32(35)34(19-9-12-23-10-5-4-6-11-23)22-24-15-17-25(18-16-24)27-13-7-8-14-28(27)33(36)37/h4-8,10-11,13-18,20-21H,9,12,19,22H2,1-3H3,(H,36,37).
What are the key properties of 2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 539.63 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 23079111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).