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

C28H30FNO5 — CID 66774667

IUPAC2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2cccc(F)c2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H30FNO5/c1-19-25(34-2)16-23(17-26(19)35-3)28(33)30(13-5-7-20-6-4-8-24(29)14-20)18-22-11-9-21(10-12-22)15-27(31)32/h4,6,8-12,14,16-17H,5,7,13,15,18H2,1-3H3,(H,31,32)
InChIKeyHAUKBMHPQBUOMW-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.05
Rot. Bonds11

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

2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid (PubChem CID 66774667) has the molecular formula C28H30FNO5 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
PubChem CID66774667
Molecular FormulaC28H30FNO5
Molecular Weight479.55 g/mol
Exact Mass479.21
IUPAC Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
SMILESCOc1cc(C(=O)N(CCCc2cccc(F)c2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H30FNO5/c1-19-25(34-2)16-23(17-26(19)35-3)28(33)30(13-5-7-20-6-4-8-24(29)14-20)18-22-11-9-21(10-12-22)15-27(31)32/h4,6,8-12,14,16-17H,5,7,13,15,18H2,1-3H3,(H,31,32)
InChIKeyHAUKBMHPQBUOMW-UHFFFAOYSA-N
XLogP5.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid (CID 66774667) is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid is COc1cc(C(=O)N(CCCc2cccc(F)c2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C.
What is the InChIKey of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid?
The InChIKey is HAUKBMHPQBUOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO5/c1-19-25(34-2)16-23(17-26(19)35-3)28(33)30(13-5-7-20-6-4-8-24(29)14-20)18-22-11-9-21(10-12-22)15-27(31)32/h4,6,8-12,14,16-17H,5,7,13,15,18H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid?
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid has a molecular weight of 479.55 g/mol, XLogP of 5.05, 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-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 66774667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).