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

C23H18N2O6 — CID 4769102

IUPAC2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N2O6/c26-22(18-6-2-1-3-7-18)24-21(23(27)28)14-17-5-4-8-20(13-17)31-15-16-9-11-19(12-10-16)25(29)30/h1-14H,15H2,(H,24,26)(H,27,28)
InChIKeyRMWYKEGQQGPXNJ-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.03
Rot. Bonds8

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

2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 4769102) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID4769102
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N2O6/c26-22(18-6-2-1-3-7-18)24-21(23(27)28)14-17-5-4-8-20(13-17)31-15-16-9-11-19(12-10-16)25(29)30/h1-14H,15H2,(H,24,26)(H,27,28)
InChIKeyRMWYKEGQQGPXNJ-UHFFFAOYSA-N
XLogP4.03
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772674
(E)-2-benzamido-3-[3-(2-chloro-4-nitrophenoxy)phenyl]prop-2-enoic acid
CID 22148253
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153
2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772715
(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209770
2-benzamido-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768878
(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 21381550
2-(4-nitrophenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4525378
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598
(E)-2-[(4-nitrobenzoyl)amino]-3-pyridin-3-ylprop-2-enoic acid
CID 69148147
(E)-2-benzamido-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 22148429
3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126326150

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (CID 4769102) is 2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C(=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)NC(=O)c1ccccc1.
What is the InChIKey of 2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is RMWYKEGQQGPXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6/c26-22(18-6-2-1-3-7-18)24-21(23(27)28)14-17-5-4-8-20(13-17)31-15-16-9-11-19(12-10-16)25(29)30/h1-14H,15H2,(H,24,26)(H,27,28).
What are the key properties of 2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 418.41 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4769102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).