methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate

C30H22O4 — CID 11733011

IUPACmethyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccc(C(=O)OC)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C30H22O4/c1-33-29(31)21-15-11-19(12-16-21)27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28(27)20-13-17-22(18-14-20)30(32)34-2/h3-18H,1-2H3
InChIKeySKEBTXHMRAKIIL-UHFFFAOYSA-N
MW446.50 g/mol
LogP6.90
Rot. Bonds4

About methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate

methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate (PubChem CID 11733011) has the molecular formula C30H22O4 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate
PubChem CID11733011
Molecular FormulaC30H22O4
Molecular Weight446.50 g/mol
Exact Mass446.15
IUPAC Namemethyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(-c3ccc(C(=O)OC)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C30H22O4/c1-33-29(31)21-15-11-19(12-16-21)27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28(27)20-13-17-22(18-14-20)30(32)34-2/h3-18H,1-2H3
InChIKeySKEBTXHMRAKIIL-UHFFFAOYSA-N
XLogP6.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
peri-Naphthalide
CID 223824
Zinc naphthenate
CID 13879901
Bms453
CID 9875424
3-Phenanthrenecarboxylic acid
CID 24056
[1,1'-Binaphthalene]-8,8'-dicarboxylic acid
CID 94908
Methyl 2-naphthoate
CID 137605
3,4,9,10-Perylenetetracarboxylic dianhydride
CID 67191
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
4-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
CID 119342
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076

Frequently Asked Questions

What is the IUPAC name of methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate?
The IUPAC name of methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate (CID 11733011) is methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate.
What is the SMILES notation for methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate?
The canonical SMILES for methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate is COC(=O)c1ccc(-c2c(-c3ccc(C(=O)OC)cc3)c3ccccc3c3ccccc23)cc1.
What is the InChIKey of methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate?
The InChIKey is SKEBTXHMRAKIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O4/c1-33-29(31)21-15-11-19(12-16-21)27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28(27)20-13-17-22(18-14-20)30(32)34-2/h3-18H,1-2H3.
What are the key properties of methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate?
methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate has a molecular weight of 446.50 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[10-(4-methoxycarbonylphenyl)phenanthren-9-yl]benzoate is sourced from PubChem (CID 11733011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).