methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol

C31H28O4 — CID 174324833

IUPACmethyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol
SMILESCOC(=O)c1cccc2c(OC)cccc12.OC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C18H16O.C13H12O3/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-15-12-8-4-5-9-10(12)6-3-7-11(9)13(14)16-2/h1-2,4-5,8-11,18-19H,3,6-7H2;3-8H,1-2H3
InChIKeyWODRWXAUQQFFMV-UHFFFAOYSA-N
MW464.56 g/mol
LogP7.00
Rot. Bonds2

About methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol

methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol (PubChem CID 174324833) has the molecular formula C31H28O4 and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol.

Molecular Properties

Compound Namemethyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol
PubChem CID174324833
Molecular FormulaC31H28O4
Molecular Weight464.56 g/mol
Exact Mass464.20
IUPAC Namemethyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol
SMILESCOC(=O)c1cccc2c(OC)cccc12.OC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C18H16O.C13H12O3/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-15-12-8-4-5-9-10(12)6-3-7-11(9)13(14)16-2/h1-2,4-5,8-11,18-19H,3,6-7H2;3-8H,1-2H3
InChIKeyWODRWXAUQQFFMV-UHFFFAOYSA-N
XLogP7.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene
CID 174434035
tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
CID 174377147
1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone
CID 174825712
methyl 2-cyclopentyloxy-3-methoxybenzoate
CID 117054108
dioctyl benzene-1,2-dicarboxylate;1-methyl-1,2,3,4-tetrahydrochrysene
CID 174870253
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
CID 174487733
ethyl chrysene-1-carboxylate
CID 86251232
bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid)
CID 174381467
azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
CID 174715110

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol?
The IUPAC name of methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol (CID 174324833) is methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol.
What is the SMILES notation for methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol?
The canonical SMILES for methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol is COC(=O)c1cccc2c(OC)cccc12.OC1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol?
The InChIKey is WODRWXAUQQFFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O.C13H12O3/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-15-12-8-4-5-9-10(12)6-3-7-11(9)13(14)16-2/h1-2,4-5,8-11,18-19H,3,6-7H2;3-8H,1-2H3.
What are the key properties of methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol?
methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol has a molecular weight of 464.56 g/mol, XLogP of 7.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxynaphthalene-1-carboxylate;1,2,3,4-tetrahydrochrysen-1-ol is sourced from PubChem (CID 174324833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).