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

C24H19ClN2O7 — CID 6210153

IUPAC(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19ClN2O7/c1-33-21-13-16(12-20(24(29)30)26-23(28)17-5-3-2-4-6-17)11-19(25)22(21)34-14-15-7-9-18(10-8-15)27(31)32/h2-13H,14H2,1H3,(H,26,28)(H,29,30)/b20-12+
InChIKeyZJSYNUZSOHRRDD-UDWIEESQSA-N
MW482.88 g/mol
LogP4.69
Rot. Bonds9

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

(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6210153) has the molecular formula C24H19ClN2O7 and a molecular weight of 482.88 g/mol. Its IUPAC name is (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID6210153
Molecular FormulaC24H19ClN2O7
Molecular Weight482.88 g/mol
Exact Mass482.09
IUPAC Name(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19ClN2O7/c1-33-21-13-16(12-20(24(29)30)26-23(28)17-5-3-2-4-6-17)11-19(25)22(21)34-14-15-7-9-18(10-8-15)27(31)32/h2-13H,14H2,1H3,(H,26,28)(H,29,30)/b20-12+
InChIKeyZJSYNUZSOHRRDD-UDWIEESQSA-N
XLogP4.69
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209986
(E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210168
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210109
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 1494550
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
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 56727043
(E)-2-benzamido-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 6209896
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
(E)-2-acetamido-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6388664

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (CID 6210153) is (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is ZJSYNUZSOHRRDD-UDWIEESQSA-N. The full InChI is InChI=1S/C24H19ClN2O7/c1-33-21-13-16(12-20(24(29)30)26-23(28)17-5-3-2-4-6-17)11-19(25)22(21)34-14-15-7-9-18(10-8-15)27(31)32/h2-13H,14H2,1H3,(H,26,28)(H,29,30)/b20-12+.
What are the key properties of (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 482.88 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6210153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).