ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate

C28H23ClO4 — CID 70017507

IUPACethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Oc2c(-c3ccc(Cl)cc3)ccc3cc(OC)ccc23)cc1
InChIInChI=1S/C28H23ClO4/c1-3-32-27(30)17-6-19-4-12-23(13-5-19)33-28-25(20-7-10-22(29)11-8-20)15-9-21-18-24(31-2)14-16-26(21)28/h4-18H,3H2,1-2H3
InChIKeyPOKJQMYEHLANCH-UHFFFAOYSA-N
MW458.94 g/mol
LogP7.54
Rot. Bonds7

About ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate

ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate (PubChem CID 70017507) has the molecular formula C28H23ClO4 and a molecular weight of 458.94 g/mol. Its IUPAC name is ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate
PubChem CID70017507
Molecular FormulaC28H23ClO4
Molecular Weight458.94 g/mol
Exact Mass458.13
IUPAC Nameethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Oc2c(-c3ccc(Cl)cc3)ccc3cc(OC)ccc23)cc1
InChIInChI=1S/C28H23ClO4/c1-3-32-27(30)17-6-19-4-12-23(13-5-19)33-28-25(20-7-10-22(29)11-8-20)15-9-21-18-24(31-2)14-16-26(21)28/h4-18H,3H2,1-2H3
InChIKeyPOKJQMYEHLANCH-UHFFFAOYSA-N
XLogP7.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017459
3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014578
ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate
CID 70016911
2-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoic acid
CID 67603134
[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl] propanoate
CID 67602093
ethyl 3-[4-[2-(3-fluoro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoate
CID 70017051
(E)-4-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]but-3-enoic acid
CID 70015260
2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 67602112
ethyl 3-[4-(2-methyl-4-oxopyran-3-yl)oxyphenyl]prop-2-enoate
CID 123656954
ethyl (E)-3-(7-methoxyisoquinolin-1-yl)prop-2-enoate
CID 82579903
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3909538

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate (CID 70017507) is ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(Oc2c(-c3ccc(Cl)cc3)ccc3cc(OC)ccc23)cc1.
What is the InChIKey of ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate?
The InChIKey is POKJQMYEHLANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClO4/c1-3-32-27(30)17-6-19-4-12-23(13-5-19)33-28-25(20-7-10-22(29)11-8-20)15-9-21-18-24(31-2)14-16-26(21)28/h4-18H,3H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate?
ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate has a molecular weight of 458.94 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 70017507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).