(E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide

C22H14N2O5 — CID 46496423

IUPAC(E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C22H14N2O5/c25-21(11-8-14-4-3-6-16(12-14)24(27)28)23-19-13-18-17-7-2-1-5-15(17)9-10-20(18)29-22(19)26/h1-13H,(H,23,25)/b11-8+
InChIKeyCXRZNXGJWXMQQK-DHZHZOJOSA-N
MW386.36 g/mol
LogP4.51
Rot. Bonds4

About (E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide

(E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide (PubChem CID 46496423) has the molecular formula C22H14N2O5 and a molecular weight of 386.36 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
PubChem CID46496423
Molecular FormulaC22H14N2O5
Molecular Weight386.36 g/mol
Exact Mass386.09
IUPAC Name(E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C22H14N2O5/c25-21(11-8-14-4-3-6-16(12-14)24(27)28)23-19-13-18-17-7-2-1-5-15(17)9-10-20(18)29-22(19)26/h1-13H,(H,23,25)/b11-8+
InChIKeyCXRZNXGJWXMQQK-DHZHZOJOSA-N
XLogP4.51
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(3-oxobenzo[f]chromen-2-yl)benzamide
CID 15999780
(E)-3-(2,3-dichlorophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
CID 46496427
(E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide
CID 6014120
2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
CID 71334579
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
N-[4-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]-1-benzofuran-2-carboxamide
CID 3893635
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
(E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1363089

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide (CID 46496423) is (E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide?
The InChIKey is CXRZNXGJWXMQQK-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H14N2O5/c25-21(11-8-14-4-3-6-16(12-14)24(27)28)23-19-13-18-17-7-2-1-5-15(17)9-10-20(18)29-22(19)26/h1-13H,(H,23,25)/b11-8+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide has a molecular weight of 386.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide is sourced from PubChem (CID 46496423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).