(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C25H22ClNO5 — CID 6209986

IUPAC(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H22ClNO5/c1-16-8-10-17(11-9-16)15-32-23-20(26)12-18(14-22(23)31-2)13-21(25(29)30)27-24(28)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,27,28)(H,29,30)/b21-13+
InChIKeyPDMHKPGTZARXTR-FYJGNVAPSA-N
MW451.91 g/mol
LogP5.09
Rot. Bonds8

About (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid

(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6209986) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6209986
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H22ClNO5/c1-16-8-10-17(11-9-16)15-32-23-20(26)12-18(14-22(23)31-2)13-21(25(29)30)27-24(28)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,27,28)(H,29,30)/b21-13+
InChIKeyPDMHKPGTZARXTR-FYJGNVAPSA-N
XLogP5.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210109
2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 4768678
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4768829
(E)-2-[(4-methylbenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2282303
(E)-2-benzamido-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 6209896
(E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210168
(E)-2-acetamido-3-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209607
(E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid
CID 15450009
(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 6209696
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 6209986) is (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is PDMHKPGTZARXTR-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-16-8-10-17(11-9-16)15-32-23-20(26)12-18(14-22(23)31-2)13-21(25(29)30)27-24(28)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,27,28)(H,29,30)/b21-13+.
What are the key properties of (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 451.91 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6209986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).