(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate

C16H11ClO5 — CID 163406551

IUPAC(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(O)c(OC(=O)C=C)c2ccc(Cl)cc12
InChIInChI=1S/C16H11ClO5/c1-3-14(19)21-13-8-12(18)16(22-15(20)4-2)10-6-5-9(17)7-11(10)13/h3-8,18H,1-2H2
InChIKeyVWXGYACSAXMWJY-UHFFFAOYSA-N
MW318.71 g/mol
LogP3.38
Rot. Bonds4

About (7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate

(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate (PubChem CID 163406551) has the molecular formula C16H11ClO5 and a molecular weight of 318.71 g/mol. Its IUPAC name is (7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
PubChem CID163406551
Molecular FormulaC16H11ClO5
Molecular Weight318.71 g/mol
Exact Mass318.03
IUPAC Name(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(O)c(OC(=O)C=C)c2ccc(Cl)cc12
InChIInChI=1S/C16H11ClO5/c1-3-14(19)21-13-8-12(18)16(22-15(20)4-2)10-6-5-9(17)7-11(10)13/h3-8,18H,1-2H2
InChIKeyVWXGYACSAXMWJY-UHFFFAOYSA-N
XLogP3.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406697
(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406382
[7-chloro-3-hydroxy-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406978
(2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate
CID 163406664
(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate
CID 163407082
(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163407181
[4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate
CID 59739104
(2-acetyl-5-chlorophenyl) prop-2-enoate
CID 174666775
[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
CID 163407115
(3-methoxy-7-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406680
(7-chloro-10-hydroxy-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406565
(7-chloro-10-methoxycarbonyloxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406806

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
The IUPAC name of (7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate (CID 163406551) is (7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate.
What is the SMILES notation for (7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
The canonical SMILES for (7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate is C=CC(=O)Oc1cc(O)c(OC(=O)C=C)c2ccc(Cl)cc12.
What is the InChIKey of (7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
The InChIKey is VWXGYACSAXMWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO5/c1-3-14(19)21-13-8-12(18)16(22-15(20)4-2)10-6-5-9(17)7-11(10)13/h3-8,18H,1-2H2.
What are the key properties of (7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate has a molecular weight of 318.71 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate is sourced from PubChem (CID 163406551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).