[2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid

C46H45NO21 — CID 157170768

IUPAC[2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid
SMILESCC(=O)Oc1ccc(C(=O)O)cc1OC(C)=O.CC(=O)Oc1ccc(CC(=O)O)cc1OC(C)=O.CC(=O)Oc1ccc(CCNC(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C23H23NO9.C12H12O6.C11H10O6/c1-13(25)30-19-7-5-17(11-21(19)32-15(3)27)9-10-24-23(29)18-6-8-20(31-14(2)26)22(12-18)33-16(4)28;1-7(13)17-10-4-3-9(6-12(15)16)5-11(10)18-8(2)14;1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h5-8,11-12H,9-10H2,1-4H3,(H,24,29);3-5H,6H2,1-2H3,(H,15,16);3-5H,1-2H3,(H,14,15)
InChIKeyANLAHRCRTZZVEF-UHFFFAOYSA-N
MW947.85 g/mol
LogP4.76
Rot. Bonds15

About [2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid

[2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid (PubChem CID 157170768) has the molecular formula C46H45NO21 and a molecular weight of 947.85 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid.

Molecular Properties

Compound Name[2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid
PubChem CID157170768
Molecular FormulaC46H45NO21
Molecular Weight947.85 g/mol
Exact Mass947.25
IUPAC Name[2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid
SMILESCC(=O)Oc1ccc(C(=O)O)cc1OC(C)=O.CC(=O)Oc1ccc(CC(=O)O)cc1OC(C)=O.CC(=O)Oc1ccc(CCNC(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C23H23NO9.C12H12O6.C11H10O6/c1-13(25)30-19-7-5-17(11-21(19)32-15(3)27)9-10-24-23(29)18-6-8-20(31-14(2)26)22(12-18)33-16(4)28;1-7(13)17-10-4-3-9(6-12(15)16)5-11(10)18-8(2)14;1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h5-8,11-12H,9-10H2,1-4H3,(H,24,29);3-5H,6H2,1-2H3,(H,15,16);3-5H,1-2H3,(H,14,15)
InChIKeyANLAHRCRTZZVEF-UHFFFAOYSA-N
XLogP4.76
TPSA314.10 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.85
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-diacetyloxybenzoyl)-[4-[(3,4-diacetyloxybenzoyl)amino]butyl]amino]acetic acid
CID 11767085
[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
CID 14096949
[2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate
CID 58348856
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methoxy-4-methylbenzamide
CID 8528927
[2-acetyloxy-4-[2-[(3,4-dimethylbenzoyl)amino]ethyl]phenyl] acetate;[2-acetyloxy-4-[4-(3,4-dimethylphenyl)-3-oxobutyl]phenyl] acetate;[2-acetyloxy-4-[5-(3,4-dimethylphenyl)-4-oxopentyl]phenyl] acetate;[2-acetyloxy-4-[3-(3,4-dimethylphenyl)-2-oxopropyl]phenyl] acetate;[2-acetyloxy-4-[2-[3-(3,4-dimethylphenyl)propanoylamino]ethyl]phenyl] acetate;[2-acetyloxy-4-[[3-(3,4-dimethylphenyl)propanoylamino]methyl]phenyl] acetate;[2-acetyloxy-4-[3-(3,4-dimethylphenyl)propanoylamino]phenyl] acetate
CID 160827225
2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 59403193
tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
CID 71489018
4-(aminomethyl)-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119264756
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenoxymethyl)benzamide
CID 26733446
[2-acetyloxy-4-[(tert-butylamino)carbamoyl]phenyl] acetate
CID 134102316

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid?
The IUPAC name of [2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid (CID 157170768) is [2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid.
What is the SMILES notation for [2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid?
The canonical SMILES for [2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid is CC(=O)Oc1ccc(C(=O)O)cc1OC(C)=O.CC(=O)Oc1ccc(CC(=O)O)cc1OC(C)=O.CC(=O)Oc1ccc(CCNC(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid?
The InChIKey is ANLAHRCRTZZVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO9.C12H12O6.C11H10O6/c1-13(25)30-19-7-5-17(11-21(19)32-15(3)27)9-10-24-23(29)18-6-8-20(31-14(2)26)22(12-18)33-16(4)28;1-7(13)17-10-4-3-9(6-12(15)16)5-11(10)18-8(2)14;1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h5-8,11-12H,9-10H2,1-4H3,(H,24,29);3-5H,6H2,1-2H3,(H,15,16);3-5H,1-2H3,(H,14,15).
What are the key properties of [2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid?
[2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid has a molecular weight of 947.85 g/mol, XLogP of 4.76, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid is sourced from PubChem (CID 157170768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).