[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate

C23H15NO7 — CID 3505462

IUPAC[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc2oc(-c3ccco3)c(OC(=O)C=Cc3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C23H15NO7/c1-14-7-9-18-17(12-14)21(26)23(22(30-18)19-6-3-11-29-19)31-20(25)10-8-15-4-2-5-16(13-15)24(27)28/h2-13H,1H3
InChIKeyBVRKEZWWOXCLPG-UHFFFAOYSA-N
MW417.37 g/mol
LogP4.89
Rot. Bonds5

About [2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate

[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 3505462) has the molecular formula C23H15NO7 and a molecular weight of 417.37 g/mol. Its IUPAC name is [2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
PubChem CID3505462
Molecular FormulaC23H15NO7
Molecular Weight417.37 g/mol
Exact Mass417.08
IUPAC Name[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc2oc(-c3ccco3)c(OC(=O)C=Cc3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C23H15NO7/c1-14-7-9-18-17(12-14)21(26)23(22(30-18)19-6-3-11-29-19)31-20(25)10-8-15-4-2-5-16(13-15)24(27)28/h2-13H,1H3
InChIKeyBVRKEZWWOXCLPG-UHFFFAOYSA-N
XLogP4.89
TPSA112.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4130616
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4190669
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate
CID 21001602
[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 3520749
[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate
CID 3520753
2-(furan-2-yl)-6-methyl-4-oxochromene-3-carboxylic acid
CID 138561977
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] acetate
CID 7742841
[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4123626
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3491095

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate (CID 3505462) is [2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate is Cc1ccc2oc(-c3ccco3)c(OC(=O)C=Cc3cccc([N+](=O)[O-])c3)c(=O)c2c1.
What is the InChIKey of [2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is BVRKEZWWOXCLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO7/c1-14-7-9-18-17(12-14)21(26)23(22(30-18)19-6-3-11-29-19)31-20(25)10-8-15-4-2-5-16(13-15)24(27)28/h2-13H,1H3.
What are the key properties of [2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate?
[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 417.37 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 3505462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).