butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate

C28H30O4 — CID 69286308

IUPACbutyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
SMILESCCCCOC(=O)c1ccccc1-c1c(C(=O)OCCCC)cccc1-c1ccccc1
InChIInChI=1S/C28H30O4/c1-3-5-19-31-27(29)24-16-11-10-15-23(24)26-22(21-13-8-7-9-14-21)17-12-18-25(26)28(30)32-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3
InChIKeyCROZNJIDMQETCL-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.93
Rot. Bonds10

About butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate

butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate (PubChem CID 69286308) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate.

Molecular Properties

Compound Namebutyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
PubChem CID69286308
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Namebutyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
SMILESCCCCOC(=O)c1ccccc1-c1c(C(=O)OCCCC)cccc1-c1ccccc1
InChIInChI=1S/C28H30O4/c1-3-5-19-31-27(29)24-16-11-10-15-23(24)26-22(21-13-8-7-9-14-21)17-12-18-25(26)28(30)32-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3
InChIKeyCROZNJIDMQETCL-UHFFFAOYSA-N
XLogP6.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 2-[4-(bromomethyl)phenyl]benzoate
CID 68720181
dioctyl benzene-1,2-dicarboxylate;2-phenylaniline
CID 174917256
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888
butyl 2-[3-[3-[5-(2-butoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 118529595
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate?
The IUPAC name of butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate (CID 69286308) is butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate.
What is the SMILES notation for butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate?
The canonical SMILES for butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate is CCCCOC(=O)c1ccccc1-c1c(C(=O)OCCCC)cccc1-c1ccccc1.
What is the InChIKey of butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate?
The InChIKey is CROZNJIDMQETCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-3-5-19-31-27(29)24-16-11-10-15-23(24)26-22(21-13-8-7-9-14-21)17-12-18-25(26)28(30)32-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3.
What are the key properties of butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate?
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate has a molecular weight of 430.54 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate is sourced from PubChem (CID 69286308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).