(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate

C20H16ClNO7 — CID 162645498

IUPAC(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2o1
InChIInChI=1S/C20H16ClNO7/c1-3-12-9-17(23)13-5-7-18(27-2)14(19(13)29-12)10-28-20(24)11-4-6-15(21)16(8-11)22(25)26/h4-9H,3,10H2,1-2H3
InChIKeyAMYZNZCZYUOHQV-UHFFFAOYSA-N
MW417.80 g/mol
LogP4.28
Rot. Bonds6

About (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate

(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate (PubChem CID 162645498) has the molecular formula C20H16ClNO7 and a molecular weight of 417.80 g/mol. Its IUPAC name is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate
PubChem CID162645498
Molecular FormulaC20H16ClNO7
Molecular Weight417.80 g/mol
Exact Mass417.06
IUPAC Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2o1
InChIInChI=1S/C20H16ClNO7/c1-3-12-9-17(23)13-5-7-18(27-2)14(19(13)29-12)10-28-20(24)11-4-6-15(21)16(8-11)22(25)26/h4-9H,3,10H2,1-2H3
InChIKeyAMYZNZCZYUOHQV-UHFFFAOYSA-N
XLogP4.28
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(e)-1-(2-Methoxy-4-((3-methylbut-2-en-1-yl)oxy)phenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 145958931
(7-Ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate
CID 155510742
(2-Ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-chloro-5-nitrobenzoate
CID 162645868
(2-Ethyl-7-methoxy-4-oxochromen-8-yl)methyl 2-nitrobenzoate
CID 162660353
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 25128774
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 66573598
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 66573599
2,3-Dihydro-7-methoxy-2-(3-nitrophenyl)-3-phenyl-4H-1-benzopyran-4-one
CID 46861750
7-Ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one
CID 46907519
(E)-1-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 71545337
(E)-3-(3-nitrophenyl)-1-(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)prop-2-en-1-one
CID 71653325
4-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-nitrobenzoic acid
CID 14523484

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate?
The IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate (CID 162645498) is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate is CCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2o1.
What is the InChIKey of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate?
The InChIKey is AMYZNZCZYUOHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO7/c1-3-12-9-17(23)13-5-7-18(27-2)14(19(13)29-12)10-28-20(24)11-4-6-15(21)16(8-11)22(25)26/h4-9H,3,10H2,1-2H3.
What are the key properties of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate?
(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate has a molecular weight of 417.80 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 162645498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).