(2-pentylphenyl) 2-phenylbenzoate

C24H24O2 — CID 150686232

IUPAC(2-pentylphenyl) 2-phenylbenzoate
SMILESCCCCCc1ccccc1OC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C24H24O2/c1-2-3-5-14-20-15-8-11-18-23(20)26-24(25)22-17-10-9-16-21(22)19-12-6-4-7-13-19/h4,6-13,15-18H,2-3,5,14H2,1H3
InChIKeyJIXNGCWSYPWLHZ-UHFFFAOYSA-N
MW344.45 g/mol
LogP6.31
Rot. Bonds7

About (2-pentylphenyl) 2-phenylbenzoate

(2-pentylphenyl) 2-phenylbenzoate (PubChem CID 150686232) has the molecular formula C24H24O2 and a molecular weight of 344.45 g/mol. Its IUPAC name is (2-pentylphenyl) 2-phenylbenzoate.

Molecular Properties

Compound Name(2-pentylphenyl) 2-phenylbenzoate
PubChem CID150686232
Molecular FormulaC24H24O2
Molecular Weight344.45 g/mol
Exact Mass344.18
IUPAC Name(2-pentylphenyl) 2-phenylbenzoate
SMILESCCCCCc1ccccc1OC(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C24H24O2/c1-2-3-5-14-20-15-8-11-18-23(20)26-24(25)22-17-10-9-16-21(22)19-12-6-4-7-13-19/h4,6-13,15-18H,2-3,5,14H2,1H3
InChIKeyJIXNGCWSYPWLHZ-UHFFFAOYSA-N
XLogP6.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
CID 54026467
(2-pentylphenyl) hydrogen carbonate
CID 66866102
methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
CID 22994794
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
methyl 2-(2-butylphenoxy)carbonyloxybenzoate
CID 22994750
(2-hexylphenyl) propanoate
CID 173224312
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
2-(2-dodecylphenoxy)acetic acid
CID 572415
gold;1-pentyl-2-phenylbenzene
CID 174945702
(2-dodecylphenyl) 2-phosphanyloxyacetate
CID 19783925
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848

Frequently Asked Questions

What is the IUPAC name of (2-pentylphenyl) 2-phenylbenzoate?
The IUPAC name of (2-pentylphenyl) 2-phenylbenzoate (CID 150686232) is (2-pentylphenyl) 2-phenylbenzoate.
What is the SMILES notation for (2-pentylphenyl) 2-phenylbenzoate?
The canonical SMILES for (2-pentylphenyl) 2-phenylbenzoate is CCCCCc1ccccc1OC(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of (2-pentylphenyl) 2-phenylbenzoate?
The InChIKey is JIXNGCWSYPWLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2/c1-2-3-5-14-20-15-8-11-18-23(20)26-24(25)22-17-10-9-16-21(22)19-12-6-4-7-13-19/h4,6-13,15-18H,2-3,5,14H2,1H3.
What are the key properties of (2-pentylphenyl) 2-phenylbenzoate?
(2-pentylphenyl) 2-phenylbenzoate has a molecular weight of 344.45 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentylphenyl) 2-phenylbenzoate is sourced from PubChem (CID 150686232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).