methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate

C27H20O3 — CID 11090467

IUPACmethyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate
SMILESCOC(=O)c1ccc(OCc2ccccc2)c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C27H20O3/c1-29-27(28)23-15-16-24(30-17-18-7-3-2-4-8-18)26-22(23)14-13-20-12-11-19-9-5-6-10-21(19)25(20)26/h2-16H,17H2,1H3
InChIKeyCZNCUPKRFMZTAW-UHFFFAOYSA-N
MW392.45 g/mol
LogP6.51
Rot. Bonds4

About methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate

methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate (PubChem CID 11090467) has the molecular formula C27H20O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate
PubChem CID11090467
Molecular FormulaC27H20O3
Molecular Weight392.45 g/mol
Exact Mass392.14
IUPAC Namemethyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate
SMILESCOC(=O)c1ccc(OCc2ccccc2)c2c1ccc1ccc3ccccc3c12
InChIInChI=1S/C27H20O3/c1-29-27(28)23-15-16-24(30-17-18-7-3-2-4-8-18)26-22(23)14-13-20-12-11-19-9-5-6-10-21(19)25(20)26/h2-16H,17H2,1H3
InChIKeyCZNCUPKRFMZTAW-UHFFFAOYSA-N
XLogP6.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-8-phenylmethoxyquinoline-5-carboxylate
CID 67364544
benzyl pyrene-1-carboxylate
CID 71374749
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 3-bromo-8-phenylmethoxynaphthalene-1-carboxylate
CID 172528451
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
methyl 1-[[1-[2-[(2-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-2-carboxylate
CID 177253516
methyl 4-[[1-[2-[(4-methoxycarbonylnaphthalen-1-yl)methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]naphthalene-1-carboxylate
CID 177253515
methyl 4-phenylmethoxy-1-benzofuran-7-carboxylate
CID 142441350
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
dimethyl 4-phenylmethoxy-3-(5-phenylpentoxy)benzene-1,2-dicarboxylate
CID 139783989
methyl 1-phenyl-4-phenylmethoxynaphthalene-2-carboxylate
CID 147669047

Frequently Asked Questions

What is the IUPAC name of methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate?
The IUPAC name of methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate (CID 11090467) is methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate.
What is the SMILES notation for methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate?
The canonical SMILES for methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate is COC(=O)c1ccc(OCc2ccccc2)c2c1ccc1ccc3ccccc3c12.
What is the InChIKey of methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate?
The InChIKey is CZNCUPKRFMZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O3/c1-29-27(28)23-15-16-24(30-17-18-7-3-2-4-8-18)26-22(23)14-13-20-12-11-19-9-5-6-10-21(19)25(20)26/h2-16H,17H2,1H3.
What are the key properties of methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate?
methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenylmethoxybenzo[g]phenanthrene-4-carboxylate is sourced from PubChem (CID 11090467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).