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

C23H18ClNO5 — CID 22148439

IUPAC(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(Cl)c(Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C23H18ClNO5/c1-29-18-11-12-19(24)21(14-18)30-17-9-7-15(8-10-17)13-20(23(27)28)25-22(26)16-5-3-2-4-6-16/h2-14H,1H3,(H,25,26)(H,27,28)/b20-13+
InChIKeyHKCXHNXXAGEHCA-DEDYPNTBSA-N
MW423.85 g/mol
LogP5.00
Rot. Bonds7

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

(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid (PubChem CID 22148439) has the molecular formula C23H18ClNO5 and a molecular weight of 423.85 g/mol. Its IUPAC name is (E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid
PubChem CID22148439
Molecular FormulaC23H18ClNO5
Molecular Weight423.85 g/mol
Exact Mass423.09
IUPAC Name(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(Cl)c(Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C23H18ClNO5/c1-29-18-11-12-19(24)21(14-18)30-17-9-7-15(8-10-17)13-20(23(27)28)25-22(26)16-5-3-2-4-6-16/h2-14H,1H3,(H,25,26)(H,27,28)/b20-13+
InChIKeyHKCXHNXXAGEHCA-DEDYPNTBSA-N
XLogP5.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 55.00
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

(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
(E)-2-benzamido-3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148719
2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 2878599
(E)-2-benzamido-3-[4-(2,5-difluorophenoxy)phenyl]prop-2-enoic acid
CID 22148069
(E)-2-benzamido-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 6209896
(Z)-2-[(3-chlorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 58631640
N-[3-(dimethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 740454
(E)-3-[4-(2-iodophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
CID 22148336
2-benzamido-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768923
(E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
CID 45049758
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
(E)-2-[(4-fluorobenzoyl)amino]-3-[4-(2-iodophenoxy)phenyl]prop-2-enoic acid
CID 22148060

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid (CID 22148439) is (E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid is COc1ccc(Cl)c(Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of (E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid?
The InChIKey is HKCXHNXXAGEHCA-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H18ClNO5/c1-29-18-11-12-19(24)21(14-18)30-17-9-7-15(8-10-17)13-20(23(27)28)25-22(26)16-5-3-2-4-6-16/h2-14H,1H3,(H,25,26)(H,27,28)/b20-13+.
What are the key properties of (E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid has a molecular weight of 423.85 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22148439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).