(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate

C18H13ClO4 — CID 2979976

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
SMILESCc1c(C)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C18H13ClO4/c1-10-11(2)17(20)23-16-9-14(7-8-15(10)16)22-18(21)12-3-5-13(19)6-4-12/h3-9H,1-2H3
InChIKeyOHBMGXRBZNSQOA-UHFFFAOYSA-N
MW328.75 g/mol
LogP4.28
Rot. Bonds2

About (3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate

(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate (PubChem CID 2979976) has the molecular formula C18H13ClO4 and a molecular weight of 328.75 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
PubChem CID2979976
Molecular FormulaC18H13ClO4
Molecular Weight328.75 g/mol
Exact Mass328.05
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
SMILESCc1c(C)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C18H13ClO4/c1-10-11(2)17(20)23-16-9-14(7-8-15(10)16)22-18(21)12-3-5-13(19)6-4-12/h3-9H,1-2H3
InChIKeyOHBMGXRBZNSQOA-UHFFFAOYSA-N
XLogP4.28
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
(3,4-dimethyl-2-oxochromen-7-yl) 3-methoxybenzoate
CID 906943
(3-benzyl-4-methyl-2-oxochromen-7-yl) benzoate
CID 1325092
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 4-tert-butylbenzoate
CID 2013877
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 71462599
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
CID 2683918
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
(2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate
CID 815531
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate (CID 2979976) is (3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate is Cc1c(C)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2oc1=O.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate?
The InChIKey is OHBMGXRBZNSQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4/c1-10-11(2)17(20)23-16-9-14(7-8-15(10)16)22-18(21)12-3-5-13(19)6-4-12/h3-9H,1-2H3.
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate?
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate has a molecular weight of 328.75 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate is sourced from PubChem (CID 2979976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).