(2-oxochromen-7-yl) 2-chloroprop-2-enoate

C12H7ClO4 — CID 21251841

IUPAC(2-oxochromen-7-yl) 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C12H7ClO4/c1-7(13)12(15)16-9-4-2-8-3-5-11(14)17-10(8)6-9/h2-6H,1H2
InChIKeyKHDYLDBMLOWUDN-UHFFFAOYSA-N
MW250.64 g/mol
LogP2.45
Rot. Bonds2

About (2-oxochromen-7-yl) 2-chloroprop-2-enoate

(2-oxochromen-7-yl) 2-chloroprop-2-enoate (PubChem CID 21251841) has the molecular formula C12H7ClO4 and a molecular weight of 250.64 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-chloroprop-2-enoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-chloroprop-2-enoate
PubChem CID21251841
Molecular FormulaC12H7ClO4
Molecular Weight250.64 g/mol
Exact Mass250.00
IUPAC Name(2-oxochromen-7-yl) 2-chloroprop-2-enoate
SMILESC=C(Cl)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C12H7ClO4/c1-7(13)12(15)16-9-4-2-8-3-5-11(14)17-10(8)6-9/h2-6H,1H2
InChIKeyKHDYLDBMLOWUDN-UHFFFAOYSA-N
XLogP2.45
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.64
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(2-oxochromen-7-yl)oxymethyl]prop-2-enoyl chloride
CID 167142962
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) hypoiodite
CID 138751183
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
CID 87532095
(2-oxochromen-7-yl) morpholine-4-carboxylate
CID 847634
(2-oxochromen-7-yl) (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122218105
(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7920913
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) 3-fluorobenzoate
CID 7920952

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-chloroprop-2-enoate?
The IUPAC name of (2-oxochromen-7-yl) 2-chloroprop-2-enoate (CID 21251841) is (2-oxochromen-7-yl) 2-chloroprop-2-enoate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-chloroprop-2-enoate?
The canonical SMILES for (2-oxochromen-7-yl) 2-chloroprop-2-enoate is C=C(Cl)C(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 2-chloroprop-2-enoate?
The InChIKey is KHDYLDBMLOWUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO4/c1-7(13)12(15)16-9-4-2-8-3-5-11(14)17-10(8)6-9/h2-6H,1H2.
What are the key properties of (2-oxochromen-7-yl) 2-chloroprop-2-enoate?
(2-oxochromen-7-yl) 2-chloroprop-2-enoate has a molecular weight of 250.64 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-chloroprop-2-enoate is sourced from PubChem (CID 21251841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).