2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid

C20H17BrO5 — CID 24797643

IUPAC2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C)c(Cc3ccc(Br)cc3)c(=O)oc2c1
InChIInChI=1S/C20H17BrO5/c1-11-7-16(25-10-18(22)23)19-12(2)15(20(24)26-17(19)8-11)9-13-3-5-14(21)6-4-13/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyUKCFHRNQSQUOPI-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.23
Rot. Bonds5

About 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid

2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid (PubChem CID 24797643) has the molecular formula C20H17BrO5 and a molecular weight of 417.26 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
PubChem CID24797643
Molecular FormulaC20H17BrO5
Molecular Weight417.26 g/mol
Exact Mass416.03
IUPAC Name2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)c2c(C)c(Cc3ccc(Br)cc3)c(=O)oc2c1
InChIInChI=1S/C20H17BrO5/c1-11-7-16(25-10-18(22)23)19-12(2)15(20(24)26-17(19)8-11)9-13-3-5-14(21)6-4-13/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyUKCFHRNQSQUOPI-UHFFFAOYSA-N
XLogP4.23
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxy-N-methylsulfonylacetamide
CID 24797726
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797548
prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
CID 4914747
ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate
CID 91050170
5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one
CID 3710659
(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
CID 1342333
methyl 2-[2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3771711
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
CID 3681079
2-[2-chloro-3-[(4-chlorophenyl)methyl]-4,7-dimethylquinolin-5-yl]oxyacetic acid
CID 141173311
4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile
CID 87816608
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid?
The IUPAC name of 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid (CID 24797643) is 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid?
The canonical SMILES for 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid is Cc1cc(OCC(=O)O)c2c(C)c(Cc3ccc(Br)cc3)c(=O)oc2c1.
What is the InChIKey of 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid?
The InChIKey is UKCFHRNQSQUOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO5/c1-11-7-16(25-10-18(22)23)19-12(2)15(20(24)26-17(19)8-11)9-13-3-5-14(21)6-4-13/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid?
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid has a molecular weight of 417.26 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid is sourced from PubChem (CID 24797643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).