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

C25H22N2O7 — CID 4772715

IUPAC2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O7/c1-2-33-23-15-17(14-21(25(29)30)26-24(28)19-8-4-3-5-9-19)11-12-22(23)34-16-18-7-6-10-20(13-18)27(31)32/h3-15H,2,16H2,1H3,(H,26,28)(H,29,30)
InChIKeyGZACLDHYTSPNAA-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.43
Rot. Bonds10

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

2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 4772715) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID4772715
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O7/c1-2-33-23-15-17(14-21(25(29)30)26-24(28)19-8-4-3-5-9-19)11-12-22(23)34-16-18-7-6-10-20(13-18)27(31)32/h3-15H,2,16H2,1H3,(H,26,28)(H,29,30)
InChIKeyGZACLDHYTSPNAA-UHFFFAOYSA-N
XLogP4.43
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.43
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

(E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210168
2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4769155
(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209773
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
2-benzamido-3-[4-[(3-iodophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4769049
2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768835
(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 6210094
ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 50871791
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3588953
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (CID 4772715) is 2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is CCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is GZACLDHYTSPNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-2-33-23-15-17(14-21(25(29)30)26-24(28)19-8-4-3-5-9-19)11-12-22(23)34-16-18-7-6-10-20(13-18)27(31)32/h3-15H,2,16H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?
2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 462.46 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4772715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).