1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate

C31H34O7 — CID 14645456

IUPAC1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
SMILESCCCO[C@@H](C)C(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(C(=O)OC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C31H34O7/c1-5-19-35-22(4)29(32)37-27-15-11-23(12-16-27)24-13-17-28(18-14-24)38-31(34)26-9-7-25(8-10-26)30(33)36-20-21(3)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyGXDCXFDNVVNJOQ-VXKWHMMOSA-N
MW518.61 g/mol
LogP6.50
Rot. Bonds12

About 1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate

1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate (PubChem CID 14645456) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
PubChem CID14645456
Molecular FormulaC31H34O7
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC Name1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
SMILESCCCO[C@@H](C)C(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(C(=O)OC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C31H34O7/c1-5-19-35-22(4)29(32)37-27-15-11-23(12-16-27)24-13-17-28(18-14-24)38-31(34)26-9-7-25(8-10-26)30(33)36-20-21(3)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyGXDCXFDNVVNJOQ-VXKWHMMOSA-N
XLogP6.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14793532
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 3-fluoro-4-methylbenzoate
CID 170080398
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
CID 101100656
[4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate
CID 102334609
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate (CID 14645456) is 1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate is CCCO[C@@H](C)C(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(C(=O)OC[C@@H](C)CC)cc3)cc2)cc1.
What is the InChIKey of 1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate?
The InChIKey is GXDCXFDNVVNJOQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H34O7/c1-5-19-35-22(4)29(32)37-27-15-11-23(12-16-27)24-13-17-28(18-14-24)38-31(34)26-9-7-25(8-10-26)30(33)36-20-21(3)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of 1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate?
1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate has a molecular weight of 518.61 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-2-methylbutyl] 4-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 14645456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).