2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one

C20H20ClNO5 — CID 166520756

IUPAC2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(-c3ccc(OCCCCl)cc3)c(O)c(=O)c2cc1OC
InChIInChI=1S/C20H20ClNO5/c1-25-16-10-14-15(11-17(16)26-2)22-18(20(24)19(14)23)12-4-6-13(7-5-12)27-9-3-8-21/h4-7,10-11,24H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyBKYQSISTNSBAKF-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.93
Rot. Bonds7

About 2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one

2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one (PubChem CID 166520756) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one
PubChem CID166520756
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(-c3ccc(OCCCCl)cc3)c(O)c(=O)c2cc1OC
InChIInChI=1S/C20H20ClNO5/c1-25-16-10-14-15(11-17(16)26-2)22-18(20(24)19(14)23)12-4-6-13(7-5-12)27-9-3-8-21/h4-7,10-11,24H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyBKYQSISTNSBAKF-UHFFFAOYSA-N
XLogP3.93
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one?
The IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one (CID 166520756) is 2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one.
What is the SMILES notation for 2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one?
The canonical SMILES for 2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one is COc1cc2[nH]c(-c3ccc(OCCCCl)cc3)c(O)c(=O)c2cc1OC.
What is the InChIKey of 2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one?
The InChIKey is BKYQSISTNSBAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-25-16-10-14-15(11-17(16)26-2)22-18(20(24)19(14)23)12-4-6-13(7-5-12)27-9-3-8-21/h4-7,10-11,24H,3,8-9H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one?
2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one has a molecular weight of 389.84 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropropoxy)phenyl]-3-hydroxy-6,7-dimethoxy-1H-quinolin-4-one is sourced from PubChem (CID 166520756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).