ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate

C15H15ClO5 — CID 168865434

IUPACethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OCCCCl)cc2oc1=O
InChIInChI=1S/C15H15ClO5/c1-2-19-14(17)12-8-10-4-5-11(20-7-3-6-16)9-13(10)21-15(12)18/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyAFGBXUNLADOICZ-UHFFFAOYSA-N
MW310.73 g/mol
LogP2.98
Rot. Bonds6

About ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate

ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate (PubChem CID 168865434) has the molecular formula C15H15ClO5 and a molecular weight of 310.73 g/mol. Its IUPAC name is ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
PubChem CID168865434
Molecular FormulaC15H15ClO5
Molecular Weight310.73 g/mol
Exact Mass310.06
IUPAC Nameethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OCCCCl)cc2oc1=O
InChIInChI=1S/C15H15ClO5/c1-2-19-14(17)12-8-10-4-5-11(20-7-3-6-16)9-13(10)21-15(12)18/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyAFGBXUNLADOICZ-UHFFFAOYSA-N
XLogP2.98
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
ethyl 7-[(2,6-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylate
CID 19204595
3-acetyl-7-butoxychromen-2-one
CID 166072598
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
CID 19181570
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
CID 11651849
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate (CID 168865434) is ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(OCCCCl)cc2oc1=O.
What is the InChIKey of ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate?
The InChIKey is AFGBXUNLADOICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO5/c1-2-19-14(17)12-8-10-4-5-11(20-7-3-6-16)9-13(10)21-15(12)18/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate?
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate has a molecular weight of 310.73 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 168865434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).