1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one

C14H9ClO4 — CID 171936004

IUPAC1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(=O)oc3cc(O)cc(Cl)c3c2c1
InChIInChI=1S/C14H9ClO4/c1-18-8-2-3-9-10(6-8)13-11(15)4-7(16)5-12(13)19-14(9)17/h2-6,16H,1H3
InChIKeyKEQAEVZBLCERBP-UHFFFAOYSA-N
MW276.68 g/mol
LogP3.31
Rot. Bonds1

About 1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one

1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one (PubChem CID 171936004) has the molecular formula C14H9ClO4 and a molecular weight of 276.68 g/mol. Its IUPAC name is 1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one
PubChem CID171936004
Molecular FormulaC14H9ClO4
Molecular Weight276.68 g/mol
Exact Mass276.02
IUPAC Name1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(=O)oc3cc(O)cc(Cl)c3c2c1
InChIInChI=1S/C14H9ClO4/c1-18-8-2-3-9-10(6-8)13-11(15)4-7(16)5-12(13)19-14(9)17/h2-6,16H,1H3
InChIKeyKEQAEVZBLCERBP-UHFFFAOYSA-N
XLogP3.31
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-9-methoxy-1-propan-2-ylbenzo[c]chromen-6-one
CID 171936010
1-hydroxy-8-methoxy-3-phenylbenzo[c]chromen-6-one
CID 57325894
3-chloro-8-methoxybenzo[c]chromen-6-one
CID 164598037
2-chloro-8-methoxy-3-methylbenzo[c]chromen-6-one
CID 167583154
1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one
CID 171936005
4-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one
CID 171936003
9-hydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 131750884
3-hydroxy-8,10-dimethoxybenzo[c]chromen-6-one
CID 169439551
1-acetyl-3-hydroxy-10-methoxybenzo[c]chromen-6-one
CID 171935988
6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one
CID 11737608
7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one
CID 118617499
3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
CID 22402268

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one?
The IUPAC name of 1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one (CID 171936004) is 1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one.
What is the SMILES notation for 1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one?
The canonical SMILES for 1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one is COc1ccc2c(=O)oc3cc(O)cc(Cl)c3c2c1.
What is the InChIKey of 1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one?
The InChIKey is KEQAEVZBLCERBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO4/c1-18-8-2-3-9-10(6-8)13-11(15)4-7(16)5-12(13)19-14(9)17/h2-6,16H,1H3.
What are the key properties of 1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one?
1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one has a molecular weight of 276.68 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one is sourced from PubChem (CID 171936004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).