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

C28H29NO5 — CID 134153933

IUPAC2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid
SMILESCOc1cc(C(=O)N(C/C=C/c2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H29NO5/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/h4-14,17-18H,15-16,19H2,1-3H3,(H,30,31)/b10-7+
InChIKeyCGUDRHQQPYHOID-JXMROGBWSA-N
MW459.54 g/mol
LogP5.00
Rot. Bonds10

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

2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid (PubChem CID 134153933) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid
PubChem CID134153933
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid
SMILESCOc1cc(C(=O)N(C/C=C/c2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIInChI=1S/C28H29NO5/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/h4-14,17-18H,15-16,19H2,1-3H3,(H,30,31)/b10-7+
InChIKeyCGUDRHQQPYHOID-JXMROGBWSA-N
XLogP5.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 55.00
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)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid (CID 134153933) is 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid is COc1cc(C(=O)N(C/C=C/c2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C.
What is the InChIKey of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid?
The InChIKey is CGUDRHQQPYHOID-JXMROGBWSA-N. The full InChI is InChI=1S/C28H29NO5/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/h4-14,17-18H,15-16,19H2,1-3H3,(H,30,31)/b10-7+.
What are the key properties of 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid?
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid has a molecular weight of 459.54 g/mol, XLogP of 5.00, 10 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)-[(E)-3-phenylprop-2-enyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 134153933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).