(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate

C18H12ClNO5 — CID 71502871

IUPAC(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
SMILESNC(=O)c1cccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)c1
InChIInChI=1S/C18H12ClNO5/c19-9-10-4-5-15-12(6-10)8-14(18(23)25-15)17(22)24-13-3-1-2-11(7-13)16(20)21/h1-8H,9H2,(H2,20,21)
InChIKeyVNKLMQDQFDPIAN-UHFFFAOYSA-N
MW357.75 g/mol
LogP2.85
Rot. Bonds4

About (3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate

(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate (PubChem CID 71502871) has the molecular formula C18H12ClNO5 and a molecular weight of 357.75 g/mol. Its IUPAC name is (3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
PubChem CID71502871
Molecular FormulaC18H12ClNO5
Molecular Weight357.75 g/mol
Exact Mass357.04
IUPAC Name(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
SMILESNC(=O)c1cccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)c1
InChIInChI=1S/C18H12ClNO5/c19-9-10-4-5-15-12(6-10)8-14(18(23)25-15)17(22)24-13-3-1-2-11(7-13)16(20)21/h1-8H,9H2,(H2,20,21)
InChIKeyVNKLMQDQFDPIAN-UHFFFAOYSA-N
XLogP2.85
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride
CID 25189281
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
[4-[2-(diaminomethylideneamino)ethyl]phenyl] 6-(chloromethyl)-2-oxochromene-3-carboxylate;ethane
CID 170567465
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
S-methyl 6-(chloromethyl)-2-oxochromene-3-carbothioate
CID 18681666
(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847
tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate
CID 170567446
(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 86720174
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
[3-[4-(1-methoxyethenyl)phenoxy]carbonyl-2-oxochromen-6-yl]methylazanide
CID 163670495
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
CID 19132487

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate (CID 71502871) is (3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate is NC(=O)c1cccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)c1.
What is the InChIKey of (3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
The InChIKey is VNKLMQDQFDPIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO5/c19-9-10-4-5-15-12(6-10)8-14(18(23)25-15)17(22)24-13-3-1-2-11(7-13)16(20)21/h1-8H,9H2,(H2,20,21).
What are the key properties of (3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate?
(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate has a molecular weight of 357.75 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 71502871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).