(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate

C21H15ClO6 — CID 163407181

IUPAC(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Oc2ccccc2)cc(OC(=O)OC)c2cc(Cl)ccc12
InChIInChI=1S/C21H15ClO6/c1-3-19(23)28-20-15-10-9-13(22)11-16(15)17(27-21(24)25-2)12-18(20)26-14-7-5-4-6-8-14/h3-12H,1H2,2H3
InChIKeyICAIUMPEPGBHGY-UHFFFAOYSA-N
MW398.80 g/mol
LogP5.52
Rot. Bonds5

About (6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate

(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate (PubChem CID 163407181) has the molecular formula C21H15ClO6 and a molecular weight of 398.80 g/mol. Its IUPAC name is (6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
PubChem CID163407181
Molecular FormulaC21H15ClO6
Molecular Weight398.80 g/mol
Exact Mass398.06
IUPAC Name(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Oc2ccccc2)cc(OC(=O)OC)c2cc(Cl)ccc12
InChIInChI=1S/C21H15ClO6/c1-3-19(23)28-20-15-10-9-13(22)11-16(15)17(27-21(24)25-2)12-18(20)26-14-7-5-4-6-8-14/h3-12H,1H2,2H3
InChIKeyICAIUMPEPGBHGY-UHFFFAOYSA-N
XLogP5.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.80
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-2-(diethylamino)-4-phenoxynaphthalen-1-yl] prop-2-enoate
CID 163407115
(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate
CID 163407082
[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406621
benzyl (6-chloro-2-phenoxy-4-phenylmethoxycarbonyloxynaphthalen-1-yl) carbonate
CID 19886566
[6-chloro-4-methoxycarbonyloxy-1-(2-methylprop-2-enoyloxy)naphthalen-2-yl] 2-methylprop-2-enoate
CID 163406887
(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406697
(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406551
(2-ethyl-4-phenoxynaphthalen-1-yl) prop-2-enoate
CID 163406937
(2-amino-6-chloro-4-methoxynaphthalen-1-yl) prop-2-enoate
CID 163406664
(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-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163407028

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate?
The IUPAC name of (6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate (CID 163407181) is (6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate.
What is the SMILES notation for (6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate?
The canonical SMILES for (6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate is C=CC(=O)Oc1c(Oc2ccccc2)cc(OC(=O)OC)c2cc(Cl)ccc12.
What is the InChIKey of (6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate?
The InChIKey is ICAIUMPEPGBHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO6/c1-3-19(23)28-20-15-10-9-13(22)11-16(15)17(27-21(24)25-2)12-18(20)26-14-7-5-4-6-8-14/h3-12H,1H2,2H3.
What are the key properties of (6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate?
(6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate has a molecular weight of 398.80 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-methoxycarbonyloxy-2-phenoxynaphthalen-1-yl) prop-2-enoate is sourced from PubChem (CID 163407181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).