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

C17H13ClO4 — CID 163406697

IUPAC(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(C)c(OC(=O)C=C)c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClO4/c1-4-15(19)21-14-8-10(3)17(22-16(20)5-2)12-7-6-11(18)9-13(12)14/h4-9H,1-2H2,3H3
InChIKeyBSGDCXFYGDZGCR-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.98
Rot. Bonds4

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

(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate (PubChem CID 163406697) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is (7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
PubChem CID163406697
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Name(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(C)c(OC(=O)C=C)c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClO4/c1-4-15(19)21-14-8-10(3)17(22-16(20)5-2)12-7-6-11(18)9-13(12)14/h4-9H,1-2H2,3H3
InChIKeyBSGDCXFYGDZGCR-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406551
(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406382
(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
(3-methoxy-7-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406680
(2-acetyl-5-chlorophenyl) prop-2-enoate
CID 174666775
(2,4-dichloro-3,5-dimethylphenyl) prop-2-enoate
CID 154293711
(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
[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
CID 163407115
(10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406364
[4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate
CID 59739104

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
The IUPAC name of (7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate (CID 163406697) is (7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate.
What is the SMILES notation for (7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
The canonical SMILES for (7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate is C=CC(=O)Oc1cc(C)c(OC(=O)C=C)c2ccc(Cl)cc12.
What is the InChIKey of (7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
The InChIKey is BSGDCXFYGDZGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4/c1-4-15(19)21-14-8-10(3)17(22-16(20)5-2)12-7-6-11(18)9-13(12)14/h4-9H,1-2H2,3H3.
What are the key properties of (7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate?
(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate has a molecular weight of 316.74 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate is sourced from PubChem (CID 163406697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).