ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate

C23H22O4 — CID 59443470

IUPACethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(OC)ccc2cc(-c3cccc(OC)c3)ccc12
InChIInChI=1S/C23H22O4/c1-4-27-23(24)13-11-21-20-10-8-17(14-18(20)9-12-22(21)26-3)16-6-5-7-19(15-16)25-2/h5-15H,4H2,1-3H3/b13-11+
InChIKeyWCLQUDCFQAVYPS-ACCUITESSA-N
MW362.43 g/mol
LogP5.10
Rot. Bonds6

About ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate

ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate (PubChem CID 59443470) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate
PubChem CID59443470
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Nameethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(OC)ccc2cc(-c3cccc(OC)c3)ccc12
InChIInChI=1S/C23H22O4/c1-4-27-23(24)13-11-21-20-10-8-17(14-18(20)9-12-22(21)26-3)16-6-5-7-19(15-16)25-2/h5-15H,4H2,1-3H3/b13-11+
InChIKeyWCLQUDCFQAVYPS-ACCUITESSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.10
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate (CID 59443470) is ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(OC)ccc2cc(-c3cccc(OC)c3)ccc12.
What is the InChIKey of ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate?
The InChIKey is WCLQUDCFQAVYPS-ACCUITESSA-N. The full InChI is InChI=1S/C23H22O4/c1-4-27-23(24)13-11-21-20-10-8-17(14-18(20)9-12-22(21)26-3)16-6-5-7-19(15-16)25-2/h5-15H,4H2,1-3H3/b13-11+.
What are the key properties of ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate?
ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate has a molecular weight of 362.43 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-methoxy-6-(3-methoxyphenyl)naphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 59443470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).