[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate

C34H31F3O4 — CID 89430936

IUPAC[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
SMILESC=CCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C34H31F3O4/c1-3-5-7-21-40-31-19-12-25(22-30(31)35)34(38)41-27-15-10-24(11-16-27)29-18-17-28(32(36)33(29)37)23-8-13-26(14-9-23)39-20-6-4-2/h3,8-19,22H,1,4-7,20-21H2,2H3
InChIKeyMQBMTYORXPYYHI-UHFFFAOYSA-N
MW560.61 g/mol
LogP9.18
Rot. Bonds13

About [4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate

[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate (PubChem CID 89430936) has the molecular formula C34H31F3O4 and a molecular weight of 560.61 g/mol. Its IUPAC name is [4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate.

Molecular Properties

Compound Name[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
PubChem CID89430936
Molecular FormulaC34H31F3O4
Molecular Weight560.61 g/mol
Exact Mass560.22
IUPAC Name[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
SMILESC=CCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)cc2)cc1F
InChIInChI=1S/C34H31F3O4/c1-3-5-7-21-40-31-19-12-25(22-30(31)35)34(38)41-27-15-10-24(11-16-27)29-18-17-28(32(36)33(29)37)23-8-13-26(14-9-23)39-20-6-4-2/h3,8-19,22H,1,4-7,20-21H2,2H3
InChIKeyMQBMTYORXPYYHI-UHFFFAOYSA-N
XLogP9.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 59.18
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

[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430722
(4-but-3-enoxy-3-fluorophenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89431105
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
2-methylbutyl 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 70398050
[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 67895256
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate?
The IUPAC name of [4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate (CID 89430936) is [4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate.
What is the SMILES notation for [4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate?
The canonical SMILES for [4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate is C=CCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OCCCC)cc4)c(F)c3F)cc2)cc1F.
What is the InChIKey of [4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate?
The InChIKey is MQBMTYORXPYYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3O4/c1-3-5-7-21-40-31-19-12-25(22-30(31)35)34(38)41-27-15-10-24(11-16-27)29-18-17-28(32(36)33(29)37)23-8-13-26(14-9-23)39-20-6-4-2/h3,8-19,22H,1,4-7,20-21H2,2H3.
What are the key properties of [4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate?
[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate has a molecular weight of 560.61 g/mol, XLogP of 9.18, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate is sourced from PubChem (CID 89430936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).