(5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate

C34H42O4 — CID 141156522

IUPAC(5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate
SMILESC=CCOc1cc(C(=O)Oc2cc(CCCC)ccc2-c2ccccc2)ccc1OCCCCCCCC
InChIInChI=1S/C34H42O4/c1-4-7-9-10-11-15-24-37-31-22-20-29(26-33(31)36-23-6-3)34(35)38-32-25-27(16-8-5-2)19-21-30(32)28-17-13-12-14-18-28/h6,12-14,17-22,25-26H,3-5,7-11,15-16,23-24H2,1-2H3
InChIKeyMXHGPCNPFTWQBJ-UHFFFAOYSA-N
MW514.71 g/mol
LogP9.22
Rot. Bonds17

About (5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate

(5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate (PubChem CID 141156522) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is (5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate.

Molecular Properties

Compound Name(5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate
PubChem CID141156522
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name(5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate
SMILESC=CCOc1cc(C(=O)Oc2cc(CCCC)ccc2-c2ccccc2)ccc1OCCCCCCCC
InChIInChI=1S/C34H42O4/c1-4-7-9-10-11-15-24-37-31-22-20-29(26-33(31)36-23-6-3)34(35)38-32-25-27(16-8-5-2)19-21-30(32)28-17-13-12-14-18-28/h6,12-14,17-22,25-26H,3-5,7-11,15-16,23-24H2,1-2H3
InChIKeyMXHGPCNPFTWQBJ-UHFFFAOYSA-N
XLogP9.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
CID 139630233
3-decoxy-4-phenylbenzoyl chloride
CID 139626660
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
3,4-di(tridecoxy)benzoic acid
CID 66940296
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate
CID 100914134

Frequently Asked Questions

What is the IUPAC name of (5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate?
The IUPAC name of (5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate (CID 141156522) is (5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate.
What is the SMILES notation for (5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate?
The canonical SMILES for (5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate is C=CCOc1cc(C(=O)Oc2cc(CCCC)ccc2-c2ccccc2)ccc1OCCCCCCCC.
What is the InChIKey of (5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate?
The InChIKey is MXHGPCNPFTWQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O4/c1-4-7-9-10-11-15-24-37-31-22-20-29(26-33(31)36-23-6-3)34(35)38-32-25-27(16-8-5-2)19-21-30(32)28-17-13-12-14-18-28/h6,12-14,17-22,25-26H,3-5,7-11,15-16,23-24H2,1-2H3.
What are the key properties of (5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate?
(5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate has a molecular weight of 514.71 g/mol, XLogP of 9.22, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-2-phenylphenyl) 4-octoxy-3-prop-2-enoxybenzoate is sourced from PubChem (CID 141156522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).