benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate

C24H17NO2 — CID 10641672

IUPACbenzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1[nH]cc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C24H17NO2/c26-24(27-15-16-8-2-1-3-9-16)23-22-20-13-7-6-11-18(20)17-10-4-5-12-19(17)21(22)14-25-23/h1-14,25H,15H2
InChIKeyRNXRLCGYSCOBTR-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.83
Rot. Bonds3

About benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate

benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate (PubChem CID 10641672) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate
PubChem CID10641672
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Namebenzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1[nH]cc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C24H17NO2/c26-24(27-15-16-8-2-1-3-9-16)23-22-20-13-7-6-11-18(20)17-10-4-5-12-19(17)21(22)14-25-23/h1-14,25H,15H2
InChIKeyRNXRLCGYSCOBTR-UHFFFAOYSA-N
XLogP5.83
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate
CID 15639090
benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 3459191
benzyl benzoate
CID 2345
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
benzyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 12848800
diethyl 4-oxo-3-phenylmethoxy-1H-pyridine-2,5-dicarboxylate
CID 129086322
dibenzyl 1H-indole-3,5-dicarboxylate
CID 11617934
benzyl 4-oxo-5H-furo[3,2-c]pyridine-2-carboxylate
CID 118027015
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
benzyl 2-fluoro-1H-pyrrole-3-carboxylate
CID 132545837
benzyl 4-iodonaphthalene-1-carboxylate
CID 138644772

Frequently Asked Questions

What is the IUPAC name of benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate?
The IUPAC name of benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate (CID 10641672) is benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate.
What is the SMILES notation for benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate?
The canonical SMILES for benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate is O=C(OCc1ccccc1)c1[nH]cc2c3ccccc3c3ccccc3c12.
What is the InChIKey of benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate?
The InChIKey is RNXRLCGYSCOBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2/c26-24(27-15-16-8-2-1-3-9-16)23-22-20-13-7-6-11-18(20)17-10-4-5-12-19(17)21(22)14-25-23/h1-14,25H,15H2.
What are the key properties of benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate?
benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2H-phenanthro[9,10-c]pyrrole-3-carboxylate is sourced from PubChem (CID 10641672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).