(3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate

C23H27NO6 — CID 22830000

IUPAC(3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate
SMILESCCCOc1ccc(C(=O)c2ccccc2C(=O)OCCC(N)=O)cc1OCCC
InChIInChI=1S/C23H27NO6/c1-3-12-28-19-10-9-16(15-20(19)29-13-4-2)22(26)17-7-5-6-8-18(17)23(27)30-14-11-21(24)25/h5-10,15H,3-4,11-14H2,1-2H3,(H2,24,25)
InChIKeyMXQHYQXMCYSIHA-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.53
Rot. Bonds12

About (3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate

(3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate (PubChem CID 22830000) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate
PubChem CID22830000
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate
SMILESCCCOc1ccc(C(=O)c2ccccc2C(=O)OCCC(N)=O)cc1OCCC
InChIInChI=1S/C23H27NO6/c1-3-12-28-19-10-9-16(15-20(19)29-13-4-2)22(26)17-7-5-6-8-18(17)23(27)30-14-11-21(24)25/h5-10,15H,3-4,11-14H2,1-2H3,(H2,24,25)
InChIKeyMXQHYQXMCYSIHA-UHFFFAOYSA-N
XLogP3.53
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate
CID 4967147
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-(3,4-dipropoxybenzoyl)benzoate
CID 55479701
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate
CID 16544390
carbonic acid;propyl 2-propoxybenzoate
CID 69345278
phenyl-(2-propoxyphenyl)methanone
CID 15556308
(3-methoxy-4-methylphenyl)-(2-propoxyphenyl)methanone
CID 115800817
pentyl 2-propoxybenzoate
CID 70564677
2-(3,4-dipropoxybenzoyl)oxyethyl-dimethylazanium chloride
CID 18526676
[2-(methylamino)-2-oxoethyl] 3,4-dipropoxybenzoate
CID 8537066
(3-chloro-4-methylphenyl)-(2-propoxyphenyl)methanone
CID 115800840
(3,4-diethoxyphenyl)-(2-fluorophenyl)methanone
CID 43337653
N'-benzoyl-3,4-dipropoxybenzohydrazide
CID 8574890

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate?
The IUPAC name of (3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate (CID 22830000) is (3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate.
What is the SMILES notation for (3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate?
The canonical SMILES for (3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate is CCCOc1ccc(C(=O)c2ccccc2C(=O)OCCC(N)=O)cc1OCCC.
What is the InChIKey of (3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate?
The InChIKey is MXQHYQXMCYSIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-3-12-28-19-10-9-16(15-20(19)29-13-4-2)22(26)17-7-5-6-8-18(17)23(27)30-14-11-21(24)25/h5-10,15H,3-4,11-14H2,1-2H3,(H2,24,25).
What are the key properties of (3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate?
(3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate has a molecular weight of 413.47 g/mol, XLogP of 3.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate is sourced from PubChem (CID 22830000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).