6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one

C19H12ClNO6 — CID 54689753

IUPAC6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
SMILESCc1cc2oc(=O)c(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(O)c2cc1Cl
InChIInChI=1S/C19H12ClNO6/c1-10-7-16-13(9-14(10)20)18(23)17(19(24)27-16)15(22)6-5-11-3-2-4-12(8-11)21(25)26/h2-9,23H,1H3/b6-5+
InChIKeyDVCDVUUTPRJKDP-AATRIKPKSA-N
MW385.76 g/mol
LogP4.26
Rot. Bonds4

About 6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one

6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one (PubChem CID 54689753) has the molecular formula C19H12ClNO6 and a molecular weight of 385.76 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
PubChem CID54689753
Molecular FormulaC19H12ClNO6
Molecular Weight385.76 g/mol
Exact Mass385.04
IUPAC Name6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
SMILESCc1cc2oc(=O)c(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(O)c2cc1Cl
InChIInChI=1S/C19H12ClNO6/c1-10-7-16-13(9-14(10)20)18(23)17(19(24)27-16)15(22)6-5-11-3-2-4-12(8-11)21(25)26/h2-9,23H,1H3/b6-5+
InChIKeyDVCDVUUTPRJKDP-AATRIKPKSA-N
XLogP4.26
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812036
7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 14398361
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate
CID 21001602
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 9213008
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
3-[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54684783

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one (CID 54689753) is 6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one is Cc1cc2oc(=O)c(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(O)c2cc1Cl.
What is the InChIKey of 6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is DVCDVUUTPRJKDP-AATRIKPKSA-N. The full InChI is InChI=1S/C19H12ClNO6/c1-10-7-16-13(9-14(10)20)18(23)17(19(24)27-16)15(22)6-5-11-3-2-4-12(8-11)21(25)26/h2-9,23H,1H3/b6-5+.
What are the key properties of 6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one?
6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 385.76 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 54689753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).