(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate

C20H14ClNO6 — CID 7812036

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1cc2oc(=O)cc(COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2cc1Cl
InChIInChI=1S/C20H14ClNO6/c1-12-7-18-16(10-17(12)21)14(9-20(24)28-18)11-27-19(23)6-5-13-3-2-4-15(8-13)22(25)26/h2-10H,11H2,1H3/b6-5+
InChIKeySQISPGVBYRATDO-AATRIKPKSA-N
MW399.79 g/mol
LogP4.42
Rot. Bonds5

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 7812036) has the molecular formula C20H14ClNO6 and a molecular weight of 399.79 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID7812036
Molecular FormulaC20H14ClNO6
Molecular Weight399.79 g/mol
Exact Mass399.05
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCc1cc2oc(=O)cc(COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2cc1Cl
InChIInChI=1S/C20H14ClNO6/c1-12-7-18-16(10-17(12)21)14(9-20(24)28-18)11-27-19(23)6-5-13-3-2-4-15(8-13)22(25)26/h2-10H,11H2,1H3/b6-5+
InChIKeySQISPGVBYRATDO-AATRIKPKSA-N
XLogP4.42
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 54.42
H-Bond Donors ≤ 50
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

(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
6-chloro-4-hydroxy-7-methyl-3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 54689753
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3455660
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate
CID 7851945
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] (Z)-3-(3-nitrophenyl)prop-2-enoate
CID 21001602
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 4680999
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate
CID 3890557

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate (CID 7812036) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate is Cc1cc2oc(=O)cc(COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is SQISPGVBYRATDO-AATRIKPKSA-N. The full InChI is InChI=1S/C20H14ClNO6/c1-12-7-18-16(10-17(12)21)14(9-20(24)28-18)11-27-19(23)6-5-13-3-2-4-15(8-13)22(25)26/h2-10H,11H2,1H3/b6-5+.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 399.79 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7812036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).