(3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate

C16H15ClO5 — CID 25188728

IUPAC(3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate
SMILESCCCCC(=O)OCc1ccc2oc(=O)c(C(=O)Cl)cc2c1
InChIInChI=1S/C16H15ClO5/c1-2-3-4-14(18)21-9-10-5-6-13-11(7-10)8-12(15(17)19)16(20)22-13/h5-8H,2-4,9H2,1H3
InChIKeyZYYSNWTVFBOJFH-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.41
Rot. Bonds6

About (3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate

(3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate (PubChem CID 25188728) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is (3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate.

Molecular Properties

Compound Name(3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate
PubChem CID25188728
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Name(3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate
SMILESCCCCC(=O)OCc1ccc2oc(=O)c(C(=O)Cl)cc2c1
InChIInChI=1S/C16H15ClO5/c1-2-3-4-14(18)21-9-10-5-6-13-11(7-10)8-12(15(17)19)16(20)22-13/h5-8H,2-4,9H2,1H3
InChIKeyZYYSNWTVFBOJFH-UHFFFAOYSA-N
XLogP3.41
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
CID 10541491
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate
CID 18681666
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 144511532
[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
CID 25187641
(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 86720174
(3-methoxyphenyl)methyl pentanoate
CID 78789338
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546

Frequently Asked Questions

What is the IUPAC name of (3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate?
The IUPAC name of (3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate (CID 25188728) is (3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate.
What is the SMILES notation for (3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate?
The canonical SMILES for (3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate is CCCCC(=O)OCc1ccc2oc(=O)c(C(=O)Cl)cc2c1.
What is the InChIKey of (3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate?
The InChIKey is ZYYSNWTVFBOJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-2-3-4-14(18)21-9-10-5-6-13-11(7-10)8-12(15(17)19)16(20)22-13/h5-8H,2-4,9H2,1H3.
What are the key properties of (3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate?
(3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate has a molecular weight of 322.74 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate is sourced from PubChem (CID 25188728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).