[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate

C22H18O5 — CID 91689888

IUPAC[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC)c(OC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C22H18O5/c1-25-19-12-10-15(11-13-21(23)26-2)14-20(19)27-22(24)18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3/b13-11+
InChIKeyPUXYYZMODXXTPQ-ACCUITESSA-N
MW362.38 g/mol
LogP4.25
Rot. Bonds5

About [2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate

[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate (PubChem CID 91689888) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
PubChem CID91689888
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC)c(OC(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C22H18O5/c1-25-19-12-10-15(11-13-21(23)26-2)14-20(19)27-22(24)18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3/b13-11+
InChIKeyPUXYYZMODXXTPQ-ACCUITESSA-N
XLogP4.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
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

[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689850
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 1208795
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
methyl (E)-3-[3-methoxy-4-(2-naphthalen-2-ylacetyl)oxyphenyl]prop-2-enoate
CID 36832775
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
CID 68815768
[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3779097
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
CID 20998447
[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 2350251
[2-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6872498
methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684922

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate (CID 91689888) is [2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate is COC(=O)/C=C/c1ccc(OC)c(OC(=O)c2cccc3ccccc23)c1.
What is the InChIKey of [2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is PUXYYZMODXXTPQ-ACCUITESSA-N. The full InChI is InChI=1S/C22H18O5/c1-25-19-12-10-15(11-13-21(23)26-2)14-20(19)27-22(24)18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3/b13-11+.
What are the key properties of [2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate?
[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 91689888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).