methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate

C20H17BrO5 — CID 1307271

IUPACmethyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCc3ccc(Br)cc3)cc2oc1=O
InChIInChI=1S/C20H17BrO5/c1-12-16-8-7-15(25-11-13-3-5-14(21)6-4-13)9-18(16)26-20(23)17(12)10-19(22)24-2/h3-9H,10-11H2,1-2H3
InChIKeyDZKDNTSIYXOXHQ-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.16
Rot. Bonds5

About methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate

methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate (PubChem CID 1307271) has the molecular formula C20H17BrO5 and a molecular weight of 417.26 g/mol. Its IUPAC name is methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
PubChem CID1307271
Molecular FormulaC20H17BrO5
Molecular Weight417.26 g/mol
Exact Mass416.03
IUPAC Namemethyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2ccc(OCc3ccc(Br)cc3)cc2oc1=O
InChIInChI=1S/C20H17BrO5/c1-12-16-8-7-15(25-11-13-3-5-14(21)6-4-13)9-18(16)26-20(23)17(12)10-19(22)24-2/h3-9H,10-11H2,1-2H3
InChIKeyDZKDNTSIYXOXHQ-UHFFFAOYSA-N
XLogP4.16
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
methyl 2-[7-[2-(diethylamino)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1297076
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
CID 1307141
3-[(4-bromophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2891561
3-(4-methoxyphenyl)-4-methyl-7-[(4-methylphenyl)methoxy]chromen-2-one
CID 44963741
7-[(4-chlorophenyl)methoxy]-3-hexyl-4-methylchromen-2-one
CID 2338664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate?
The IUPAC name of methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate (CID 1307271) is methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate is COC(=O)Cc1c(C)c2ccc(OCc3ccc(Br)cc3)cc2oc1=O.
What is the InChIKey of methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate?
The InChIKey is DZKDNTSIYXOXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO5/c1-12-16-8-7-15(25-11-13-3-5-14(21)6-4-13)9-18(16)26-20(23)17(12)10-19(22)24-2/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate?
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate has a molecular weight of 417.26 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate is sourced from PubChem (CID 1307271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).