15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate

C25H18O2 — CID 88537801

IUPAC15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc2c(ccc3c4c(ccc32)C=CC4)c1
InChIInChI=1S/C25H18O2/c1-16-5-2-3-7-20(16)25(26)27-19-11-14-22-18(15-19)10-13-23-21-8-4-6-17(21)9-12-24(22)23/h2-7,9-15H,8H2,1H3
InChIKeyUILQOTCUPUDPMI-UHFFFAOYSA-N
MW350.42 g/mol
LogP6.09
Rot. Bonds2

About 15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate

15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate (PubChem CID 88537801) has the molecular formula C25H18O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate.

Molecular Properties

Compound Name15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate
PubChem CID88537801
Molecular FormulaC25H18O2
Molecular Weight350.42 g/mol
Exact Mass350.13
IUPAC Name15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc2c(ccc3c4c(ccc32)C=CC4)c1
InChIInChI=1S/C25H18O2/c1-16-5-2-3-7-20(16)25(26)27-19-11-14-22-18(15-19)10-13-23-21-8-4-6-17(21)9-12-24(22)23/h2-7,9-15H,8H2,1H3
InChIKeyUILQOTCUPUDPMI-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate?
The IUPAC name of 15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate (CID 88537801) is 15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate.
What is the SMILES notation for 15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate?
The canonical SMILES for 15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc2c(ccc3c4c(ccc32)C=CC4)c1.
What is the InChIKey of 15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate?
The InChIKey is UILQOTCUPUDPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O2/c1-16-5-2-3-7-20(16)25(26)27-19-11-14-22-18(15-19)10-13-23-21-8-4-6-17(21)9-12-24(22)23/h2-7,9-15H,8H2,1H3.
What are the key properties of 15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate?
15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate has a molecular weight of 350.42 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15H-cyclopenta[a]phenanthren-3-yl 2-methylbenzoate is sourced from PubChem (CID 88537801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).