2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid

C28H31NO5 — CID 66775043

IUPAC2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H31NO5/c1-20-25(33-2)17-24(18-26(20)34-3)28(32)29(15-7-10-21-8-5-4-6-9-21)19-23-13-11-22(12-14-23)16-27(30)31/h4-6,8-9,11-14,17-18H,7,10,15-16,19H2,1-3H3,(H,30,31)
InChIKeyWGABOZPQOOZAOI-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.91
Rot. Bonds11

About 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid

2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid (PubChem CID 66775043) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid
PubChem CID66775043
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H31NO5/c1-20-25(33-2)17-24(18-26(20)34-3)28(32)29(15-7-10-21-8-5-4-6-9-21)19-23-13-11-22(12-14-23)16-27(30)31/h4-6,8-9,11-14,17-18H,7,10,15-16,19H2,1-3H3,(H,30,31)
InChIKeyWGABOZPQOOZAOI-UHFFFAOYSA-N
XLogP4.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.91
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-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid (CID 66775043) is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid is COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C.
What is the InChIKey of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid?
The InChIKey is WGABOZPQOOZAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-20-25(33-2)17-24(18-26(20)34-3)28(32)29(15-7-10-21-8-5-4-6-9-21)19-23-13-11-22(12-14-23)16-27(30)31/h4-6,8-9,11-14,17-18H,7,10,15-16,19H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid?
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid has a molecular weight of 461.56 g/mol, XLogP of 4.91, 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-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 66775043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).