(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate

C27H20O4 — CID 19181931

IUPAC(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
SMILESO=C(OCc1ccccc1)c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H20O4/c28-26(30-19-20-7-3-1-4-8-20)23-15-17-25(18-16-23)31-27(29)24-13-11-22(12-14-24)21-9-5-2-6-10-21/h1-18H,19H2
InChIKeyIZRCUHHTPTYENS-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.93
Rot. Bonds6

About (4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate

(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate (PubChem CID 19181931) has the molecular formula C27H20O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is (4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate.

Molecular Properties

Compound Name(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
PubChem CID19181931
Molecular FormulaC27H20O4
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
SMILESO=C(OCc1ccccc1)c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H20O4/c28-26(30-19-20-7-3-1-4-8-20)23-15-17-25(18-16-23)31-27(29)24-13-11-22(12-14-24)21-9-5-2-6-10-21/h1-18H,19H2
InChIKeyIZRCUHHTPTYENS-UHFFFAOYSA-N
XLogP5.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
benzyl 4-acetyloxybenzoate
CID 734064
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
benzyl benzoate
CID 2345
[4-(4-aminobenzoyl)oxyphenyl]methyl 4-aminobenzoate
CID 154692007
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
[4-(2-ethoxyethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17160391
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
benzyl 4-(12-bromododecanoyloxy)benzoate
CID 139781199
benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate
CID 132506763
benzyl 4-propan-2-yloxybenzoate
CID 70079883

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate?
The IUPAC name of (4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate (CID 19181931) is (4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate.
What is the SMILES notation for (4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate?
The canonical SMILES for (4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate is O=C(OCc1ccccc1)c1ccc(OC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate?
The InChIKey is IZRCUHHTPTYENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O4/c28-26(30-19-20-7-3-1-4-8-20)23-15-17-25(18-16-23)31-27(29)24-13-11-22(12-14-24)21-9-5-2-6-10-21/h1-18H,19H2.
What are the key properties of (4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate?
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate has a molecular weight of 408.45 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate is sourced from PubChem (CID 19181931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).