2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate

C19H13O7-3 — CID 140965650

IUPAC2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate
SMILESO=C([O-])Cc1cccc(C(=O)c2cc(CC(=O)[O-])cc(CC(=O)[O-])c2)c1
InChIInChI=1S/C19H16O7/c20-16(21)8-11-2-1-3-14(5-11)19(26)15-6-12(9-17(22)23)4-13(7-15)10-18(24)25/h1-7H,8-10H2,(H,20,21)(H,22,23)(H,24,25)/p-3
InChIKeyRSPKXQMDQFXIPR-UHFFFAOYSA-K
MW353.31 g/mol
LogP-2.21
Rot. Bonds8

About 2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate

2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate (PubChem CID 140965650) has the molecular formula C19H13O7-3 and a molecular weight of 353.31 g/mol. Its IUPAC name is 2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate.

Molecular Properties

Compound Name2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate
PubChem CID140965650
Molecular FormulaC19H13O7-3
Molecular Weight353.31 g/mol
Exact Mass353.07
IUPAC Name2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate
SMILESO=C([O-])Cc1cccc(C(=O)c2cc(CC(=O)[O-])cc(CC(=O)[O-])c2)c1
InChIInChI=1S/C19H16O7/c20-16(21)8-11-2-1-3-14(5-11)19(26)15-6-12(9-17(22)23)4-13(7-15)10-18(24)25/h1-7H,8-10H2,(H,20,21)(H,22,23)(H,24,25)/p-3
InChIKeyRSPKXQMDQFXIPR-UHFFFAOYSA-K
XLogP-2.21
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669
1-(3-benzoylphenyl)propan-2-one;ethane
CID 144625692
2-(3-bromophenyl)acetate
CID 3608673
bis[3-(2-bromoethyl)phenyl]methanone
CID 175893594
azanium 2-(3-methylphenyl)acetate
CID 141323779
2-[3-[2-(3-phenacylphenyl)ethyl]phenyl]-1-phenylethanone
CID 10740738
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421
2-[3-(4-acetylphenyl)phenyl]acetate
CID 22930376
(3,5-dichlorophenyl)-(3-ethylphenyl)methanone
CID 115788788
2-[3-(3-chlorophenyl)phenyl]acetate
CID 7022503
sodium 2-(3-nitrophenyl)acetate
CID 20571503
lithium 2-phenylacetate
CID 19205773

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate?
The IUPAC name of 2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate (CID 140965650) is 2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate.
What is the SMILES notation for 2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate?
The canonical SMILES for 2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate is O=C([O-])Cc1cccc(C(=O)c2cc(CC(=O)[O-])cc(CC(=O)[O-])c2)c1.
What is the InChIKey of 2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate?
The InChIKey is RSPKXQMDQFXIPR-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H16O7/c20-16(21)8-11-2-1-3-14(5-11)19(26)15-6-12(9-17(22)23)4-13(7-15)10-18(24)25/h1-7H,8-10H2,(H,20,21)(H,22,23)(H,24,25)/p-3.
What are the key properties of 2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate?
2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate has a molecular weight of 353.31 g/mol, XLogP of -2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate is sourced from PubChem (CID 140965650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).