[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate

C28H29NO6 — CID 122542341

IUPAC[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
SMILESCCCN(CCC)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C28H29NO6/c1-4-18-29(19-5-2)23-10-16-26(17-11-23)35-28(32)22-8-14-25(15-9-22)34-27(31)21-6-12-24(13-7-21)33-20(3)30/h6-17H,4-5,18-19H2,1-3H3
InChIKeyQTGXUDWNOBGMPD-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.68
Rot. Bonds10

About [4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate

[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate (PubChem CID 122542341) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is [4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate.

Molecular Properties

Compound Name[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
PubChem CID122542341
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
SMILESCCCN(CCC)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C28H29NO6/c1-4-18-29(19-5-2)23-10-16-26(17-11-23)35-28(32)22-8-14-25(15-9-22)34-27(31)21-6-12-24(13-7-21)33-20(3)30/h6-17H,4-5,18-19H2,1-3H3
InChIKeyQTGXUDWNOBGMPD-UHFFFAOYSA-N
XLogP5.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.68
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

[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate
CID 167031138
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
[4-[3-[4-[4-[di(pentadecyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[di(pentadecyl)amino]benzoate
CID 139908386
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
[4-(diethylamino)phenyl] benzoate
CID 67071301
[4-[bis(2-methoxyethyl)amino]phenyl] acetate;ethane
CID 91153786
propan-2-yl 4-(dipropylamino)benzoate
CID 139770172
[4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate
CID 91711197
[4-[3-[4-[4-[bis(3-methylbutyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(3-methylbutyl)amino]benzoate
CID 139908356
[4-(dimethylamino)phenyl] acetate
CID 586356
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate?
The IUPAC name of [4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate (CID 122542341) is [4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate.
What is the SMILES notation for [4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate?
The canonical SMILES for [4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate is CCCN(CCC)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC(C)=O)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate?
The InChIKey is QTGXUDWNOBGMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-4-18-29(19-5-2)23-10-16-26(17-11-23)35-28(32)22-8-14-25(15-9-22)34-27(31)21-6-12-24(13-7-21)33-20(3)30/h6-17H,4-5,18-19H2,1-3H3.
What are the key properties of [4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate?
[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate has a molecular weight of 475.54 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate is sourced from PubChem (CID 122542341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).