[2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate

C43H55NO7 — CID 147307368

IUPAC[2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCCC)cc3)c3c2C(=O)N(CCCOCC(CC)CCCC)C3=O)cc1
InChIInChI=1S/C43H55NO7/c1-5-9-12-16-32-18-22-34(23-19-32)42(47)50-36-26-27-37(51-43(48)35-24-20-33(21-25-35)17-13-10-6-2)39-38(36)40(45)44(41(39)46)28-14-29-49-30-31(8-4)15-11-7-3/h18-27,31H,5-17,28-30H2,1-4H3
InChIKeyCXGUMQJJQOIGFF-UHFFFAOYSA-N
MW697.91 g/mol
LogP9.81
Rot. Bonds22

About [2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate

[2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate (PubChem CID 147307368) has the molecular formula C43H55NO7 and a molecular weight of 697.91 g/mol. Its IUPAC name is [2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate.

Molecular Properties

Compound Name[2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate
PubChem CID147307368
Molecular FormulaC43H55NO7
Molecular Weight697.91 g/mol
Exact Mass697.40
IUPAC Name[2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCCC)cc3)c3c2C(=O)N(CCCOCC(CC)CCCC)C3=O)cc1
InChIInChI=1S/C43H55NO7/c1-5-9-12-16-32-18-22-34(23-19-32)42(47)50-36-26-27-37(51-43(48)35-24-20-33(21-25-35)17-13-10-6-2)39-38(36)40(45)44(41(39)46)28-14-29-49-30-31(8-4)15-11-7-3/h18-27,31H,5-17,28-30H2,1-4H3
InChIKeyCXGUMQJJQOIGFF-UHFFFAOYSA-N
XLogP9.81
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.91
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58971034
2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631959
[4-(difluoromethoxy)phenyl] 4-nonylbenzoate
CID 152641158
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate
CID 67861077
(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
CID 14793865
2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid
CID 69006397
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
CID 70629070
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate?
The IUPAC name of [2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate (CID 147307368) is [2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate.
What is the SMILES notation for [2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate?
The canonical SMILES for [2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCCC)cc3)c3c2C(=O)N(CCCOCC(CC)CCCC)C3=O)cc1.
What is the InChIKey of [2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate?
The InChIKey is CXGUMQJJQOIGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55NO7/c1-5-9-12-16-32-18-22-34(23-19-32)42(47)50-36-26-27-37(51-43(48)35-24-20-33(21-25-35)17-13-10-6-2)39-38(36)40(45)44(41(39)46)28-14-29-49-30-31(8-4)15-11-7-3/h18-27,31H,5-17,28-30H2,1-4H3.
What are the key properties of [2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate?
[2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate has a molecular weight of 697.91 g/mol, XLogP of 9.81, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate is sourced from PubChem (CID 147307368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).