(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate

C34H44O4 — CID 139630233

IUPAC(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
SMILESCCCCCCCCOc1cc(OC(=O)c2ccc(OCCCCCCC)cc2)ccc1-c1ccccc1
InChIInChI=1S/C34H44O4/c1-3-5-7-9-11-16-26-37-33-27-31(23-24-32(33)28-17-13-12-14-18-28)38-34(35)29-19-21-30(22-20-29)36-25-15-10-8-6-4-2/h12-14,17-24,27H,3-11,15-16,25-26H2,1-2H3
InChIKeyNAJXRCQONILPOH-UHFFFAOYSA-N
MW516.72 g/mol
LogP9.66
Rot. Bonds18

About (3-octoxy-4-phenylphenyl) 4-heptoxybenzoate

(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate (PubChem CID 139630233) has the molecular formula C34H44O4 and a molecular weight of 516.72 g/mol. Its IUPAC name is (3-octoxy-4-phenylphenyl) 4-heptoxybenzoate.

Molecular Properties

Compound Name(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
PubChem CID139630233
Molecular FormulaC34H44O4
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Name(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
SMILESCCCCCCCCOc1cc(OC(=O)c2ccc(OCCCCCCC)cc2)ccc1-c1ccccc1
InChIInChI=1S/C34H44O4/c1-3-5-7-9-11-16-26-37-33-27-31(23-24-32(33)28-17-13-12-14-18-28)38-34(35)29-19-21-30(22-20-29)36-25-15-10-8-6-4-2/h12-14,17-24,27H,3-11,15-16,25-26H2,1-2H3
InChIKeyNAJXRCQONILPOH-UHFFFAOYSA-N
XLogP9.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
3-decoxy-4-phenylbenzoyl chloride
CID 139626660
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of (3-octoxy-4-phenylphenyl) 4-heptoxybenzoate?
The IUPAC name of (3-octoxy-4-phenylphenyl) 4-heptoxybenzoate (CID 139630233) is (3-octoxy-4-phenylphenyl) 4-heptoxybenzoate.
What is the SMILES notation for (3-octoxy-4-phenylphenyl) 4-heptoxybenzoate?
The canonical SMILES for (3-octoxy-4-phenylphenyl) 4-heptoxybenzoate is CCCCCCCCOc1cc(OC(=O)c2ccc(OCCCCCCC)cc2)ccc1-c1ccccc1.
What is the InChIKey of (3-octoxy-4-phenylphenyl) 4-heptoxybenzoate?
The InChIKey is NAJXRCQONILPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O4/c1-3-5-7-9-11-16-26-37-33-27-31(23-24-32(33)28-17-13-12-14-18-28)38-34(35)29-19-21-30(22-20-29)36-25-15-10-8-6-4-2/h12-14,17-24,27H,3-11,15-16,25-26H2,1-2H3.
What are the key properties of (3-octoxy-4-phenylphenyl) 4-heptoxybenzoate?
(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate has a molecular weight of 516.72 g/mol, XLogP of 9.66, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octoxy-4-phenylphenyl) 4-heptoxybenzoate is sourced from PubChem (CID 139630233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).