[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate

C34H42O4 — CID 70011621

IUPAC[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
SMILESCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCC)cc3)cc2)cc1
InChIInChI=1S/C34H42O4/c1-5-7-9-11-25(3)37-33(35)31-21-17-29(18-22-31)27-13-15-28(16-14-27)30-19-23-32(24-20-30)34(36)38-26(4)12-10-8-6-2/h13-26H,5-12H2,1-4H3/t25-,26-/m0/s1
InChIKeyYWPQVJQULQNXDH-UIOOFZCWSA-N
MW514.71 g/mol
LogP9.27
Rot. Bonds14

About [(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate

[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate (PubChem CID 70011621) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is [(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate.

Molecular Properties

Compound Name[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
PubChem CID70011621
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
SMILESCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCC)cc3)cc2)cc1
InChIInChI=1S/C34H42O4/c1-5-7-9-11-25(3)37-33(35)31-21-17-29(18-22-31)27-13-15-28(16-14-27)30-19-23-32(24-20-30)34(36)38-26(4)12-10-8-6-2/h13-26H,5-12H2,1-4H3/t25-,26-/m0/s1
InChIKeyYWPQVJQULQNXDH-UIOOFZCWSA-N
XLogP9.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate with MolForge

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Related Compounds

[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728

Frequently Asked Questions

What is the IUPAC name of [(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
The IUPAC name of [(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate (CID 70011621) is [(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate.
What is the SMILES notation for [(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
The canonical SMILES for [(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate is CCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCC)cc3)cc2)cc1.
What is the InChIKey of [(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
The InChIKey is YWPQVJQULQNXDH-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H42O4/c1-5-7-9-11-25(3)37-33(35)31-21-17-29(18-22-31)27-13-15-28(16-14-27)30-19-23-32(24-20-30)34(36)38-26(4)12-10-8-6-2/h13-26H,5-12H2,1-4H3/t25-,26-/m0/s1.
What are the key properties of [(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate has a molecular weight of 514.71 g/mol, XLogP of 9.27, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate is sourced from PubChem (CID 70011621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).