methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate

C27H26O3 — CID 10023794

IUPACmethyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
SMILESCCCCCOc1ccc(C#Cc2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C27H26O3/c1-3-4-5-20-30-26-18-10-22(11-19-26)7-6-21-8-12-23(13-9-21)24-14-16-25(17-15-24)27(28)29-2/h8-19H,3-5,20H2,1-2H3
InChIKeyGFTMEVRJADIBNN-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.11
Rot. Bonds7

About methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate

methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate (PubChem CID 10023794) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
PubChem CID10023794
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Namemethyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
SMILESCCCCCOc1ccc(C#Cc2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C27H26O3/c1-3-4-5-20-30-26-18-10-22(11-19-26)7-6-21-8-12-23(13-9-21)24-14-16-25(17-15-24)27(28)29-2/h8-19H,3-5,20H2,1-2H3
InChIKeyGFTMEVRJADIBNN-UHFFFAOYSA-N
XLogP6.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 101018199
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate (CID 10023794) is methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate is CCCCCOc1ccc(C#Cc2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate?
The InChIKey is GFTMEVRJADIBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c1-3-4-5-20-30-26-18-10-22(11-19-26)7-6-21-8-12-23(13-9-21)24-14-16-25(17-15-24)27(28)29-2/h8-19H,3-5,20H2,1-2H3.
What are the key properties of methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate?
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate has a molecular weight of 398.50 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate is sourced from PubChem (CID 10023794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).