2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid

C25H21N3O9 — CID 4769155

IUPAC2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C25H21N3O9/c1-2-36-23-13-16(12-20(25(30)31)26-24(29)17-6-4-3-5-7-17)8-11-22(23)37-15-18-9-10-19(27(32)33)14-21(18)28(34)35/h3-14H,2,15H2,1H3,(H,26,29)(H,30,31)
InChIKeyFUZIIHWBSGEHLE-UHFFFAOYSA-N
MW507.46 g/mol
LogP4.34
Rot. Bonds11

About 2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid

2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid (PubChem CID 4769155) has the molecular formula C25H21N3O9 and a molecular weight of 507.46 g/mol. Its IUPAC name is 2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
PubChem CID4769155
Molecular FormulaC25H21N3O9
Molecular Weight507.46 g/mol
Exact Mass507.13
IUPAC Name2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C25H21N3O9/c1-2-36-23-13-16(12-20(25(30)31)26-24(29)17-6-4-3-5-7-17)8-11-22(23)37-15-18-9-10-19(27(32)33)14-21(18)28(34)35/h3-14H,2,15H2,1H3,(H,26,29)(H,30,31)
InChIKeyFUZIIHWBSGEHLE-UHFFFAOYSA-N
XLogP4.34
TPSA171.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772715
(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 6210094
(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209773
(E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210168
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
2-acetamido-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768172
(E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid
CID 6209892
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 4768678
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153
(E)-2-[(4-chlorobenzoyl)amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7481722

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid (CID 4769155) is 2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)ccc1OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is FUZIIHWBSGEHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O9/c1-2-36-23-13-16(12-20(25(30)31)26-24(29)17-6-4-3-5-7-17)8-11-22(23)37-15-18-9-10-19(27(32)33)14-21(18)28(34)35/h3-14H,2,15H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid?
2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 507.46 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 4769155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).