(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate

C20H14Cl2O4 — CID 2629700

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
SMILESO=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl2O4/c21-15-5-2-6-16(22)19(15)20(24)25-10-13-9-18(23)26-17-8-12-4-1-3-11(12)7-14(13)17/h2,5-9H,1,3-4,10H2
InChIKeyDZWFVEKJEGNYIG-UHFFFAOYSA-N
MW389.23 g/mol
LogP4.95
Rot. Bonds3

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate (PubChem CID 2629700) has the molecular formula C20H14Cl2O4 and a molecular weight of 389.23 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
PubChem CID2629700
Molecular FormulaC20H14Cl2O4
Molecular Weight389.23 g/mol
Exact Mass388.03
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
SMILESO=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl2O4/c21-15-5-2-6-16(22)19(15)20(24)25-10-13-9-18(23)26-17-8-12-4-1-3-11(12)7-14(13)17/h2,5-9H,1,3-4,10H2
InChIKeyDZWFVEKJEGNYIG-UHFFFAOYSA-N
XLogP4.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
CID 2627936
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 31851924
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2484221
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 2635190
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,4,5-triethoxybenzoate
CID 16540849
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-phenylbutanoate
CID 7811290
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-methylbut-2-enoate
CID 16528469
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 7759087
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methyl-2-oxopyridine-4-carboxylate
CID 55994947
4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7185179
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380997

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate (CID 2629700) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate is O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1c(Cl)cccc1Cl.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate?
The InChIKey is DZWFVEKJEGNYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2O4/c21-15-5-2-6-16(22)19(15)20(24)25-10-13-9-18(23)26-17-8-12-4-1-3-11(12)7-14(13)17/h2,5-9H,1,3-4,10H2.
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate has a molecular weight of 389.23 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate is sourced from PubChem (CID 2629700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).