4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

C32H44O7 — CID 171768357

IUPAC4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCC(C)OC(=O)C(C)C(CC(C)C(=O)OCCCCCOc1ccc(-c2ccccc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C32H44O7/c1-22(2)38-31(34)25(6)29(32(35)39-23(3)4)21-24(5)30(33)37-20-12-8-11-19-36-28-17-15-27(16-18-28)26-13-9-7-10-14-26/h7,9-10,13-18,22-25,29H,8,11-12,19-21H2,1-6H3
InChIKeySHIYYNRMUORQRH-UHFFFAOYSA-N
MW540.70 g/mol
LogP6.63
Rot. Bonds16

About 4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (PubChem CID 171768357) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is 4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
PubChem CID171768357
Molecular FormulaC32H44O7
Molecular Weight540.70 g/mol
Exact Mass540.31
IUPAC Name4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCC(C)OC(=O)C(C)C(CC(C)C(=O)OCCCCCOc1ccc(-c2ccccc2)cc1)C(=O)OC(C)C
InChIInChI=1S/C32H44O7/c1-22(2)38-31(34)25(6)29(32(35)39-23(3)4)21-24(5)30(33)37-20-12-8-11-19-36-28-17-15-27(16-18-28)26-13-9-7-10-14-26/h7,9-10,13-18,22-25,29H,8,11-12,19-21H2,1-6H3
InChIKeySHIYYNRMUORQRH-UHFFFAOYSA-N
XLogP6.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate with MolForge

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Related Compounds

4-O-[3-[4-(4-cyanophenyl)phenoxy]propyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
CID 171768337
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913
propan-2-yl 2-methyl-4-phenoxybutanoate
CID 174931468
propan-2-yl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672618
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
[2-hydroxy-2-methyl-3-[6-(4-phenylphenoxy)hexoxy]propyl] 2-methylbutanoate
CID 155607341
4-[5-(4-phenylphenoxy)pentoxy]aniline
CID 24833731
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-amino-4-(4-phenylphenoxy)butanoic acid
CID 63041328
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214

Frequently Asked Questions

What is the IUPAC name of 4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The IUPAC name of 4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (CID 171768357) is 4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is CC(C)OC(=O)C(C)C(CC(C)C(=O)OCCCCCOc1ccc(-c2ccccc2)cc1)C(=O)OC(C)C.
What is the InChIKey of 4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The InChIKey is SHIYYNRMUORQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O7/c1-22(2)38-31(34)25(6)29(32(35)39-23(3)4)21-24(5)30(33)37-20-12-8-11-19-36-28-17-15-27(16-18-28)26-13-9-7-10-14-26/h7,9-10,13-18,22-25,29H,8,11-12,19-21H2,1-6H3.
What are the key properties of 4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate has a molecular weight of 540.70 g/mol, XLogP of 6.63, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is sourced from PubChem (CID 171768357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).