2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid

C38H28O2 — CID 121278690

IUPAC2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid
SMILESCC(C(=O)O)(c1cc2ccccc2c2ccccc12)C(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C38H28O2/c1-38(37(39)40,35-24-27-14-4-7-19-30(27)31-20-8-9-21-32(31)35)36(33-22-10-15-25-12-2-5-17-28(25)33)34-23-11-16-26-13-3-6-18-29(26)34/h2-24,36H,1H3,(H,39,40)
InChIKeyRMMGXLTXKGMQNI-UHFFFAOYSA-N
MW516.64 g/mol
LogP9.47
Rot. Bonds5

About 2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid

2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid (PubChem CID 121278690) has the molecular formula C38H28O2 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid
PubChem CID121278690
Molecular FormulaC38H28O2
Molecular Weight516.64 g/mol
Exact Mass516.21
IUPAC Name2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid
SMILESCC(C(=O)O)(c1cc2ccccc2c2ccccc12)C(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C38H28O2/c1-38(37(39)40,35-24-27-14-4-7-19-30(27)31-20-8-9-21-32(31)35)36(33-22-10-15-25-12-2-5-17-28(25)33)34-23-11-16-26-13-3-6-18-29(26)34/h2-24,36H,1H3,(H,39,40)
InChIKeyRMMGXLTXKGMQNI-UHFFFAOYSA-N
XLogP9.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-bromophenyl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
CID 121278721
2-(1,3-benzodioxol-5-yl)-2-methyl-3,3-dinaphthalen-1-ylpropanoic acid
CID 121278678
(2R)-2-methyl-3,3-dinaphthalen-1-yl-2-thiophen-3-ylpropanoic acid
CID 121278715
3-naphthalen-1-ylbutanoic acid
CID 43211329
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928
2-cyano-2-[(2,6-dimethylphenyl)-naphthalen-1-ylmethyl]-3,3-dimethylbutanoic acid
CID 69132969
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
10-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 140946759
(2R)-2-[amino(naphthalen-1-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57350241
2-cyano-2-[naphthalen-1-yl(naphthalen-2-yl)methyl]butanoic acid
CID 69133649
N,N'-bis(2-hydroxy-2-methyl-1-naphthalen-1-ylpropyl)-2,2-dimethylpropanediamide
CID 23140848

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid?
The IUPAC name of 2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid (CID 121278690) is 2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid.
What is the SMILES notation for 2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid?
The canonical SMILES for 2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid is CC(C(=O)O)(c1cc2ccccc2c2ccccc12)C(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid?
The InChIKey is RMMGXLTXKGMQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28O2/c1-38(37(39)40,35-24-27-14-4-7-19-30(27)31-20-8-9-21-32(31)35)36(33-22-10-15-25-12-2-5-17-28(25)33)34-23-11-16-26-13-3-6-18-29(26)34/h2-24,36H,1H3,(H,39,40).
What are the key properties of 2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid?
2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid has a molecular weight of 516.64 g/mol, XLogP of 9.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3-dinaphthalen-1-yl-2-phenanthren-9-ylpropanoic acid is sourced from PubChem (CID 121278690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).