[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate

C21H17BrO7 — CID 40840413

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1
InChIInChI=1S/C21H17BrO7/c1-11(18(23)12-4-6-15(26-2)7-5-12)28-20(24)16-9-13-8-14(22)10-17(27-3)19(13)29-21(16)25/h4-11H,1-3H3/t11-/m0/s1
InChIKeyHAWCNQXMXPEVED-NSHDSACASA-N
MW461.26 g/mol
LogP4.00
Rot. Bonds6

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate (PubChem CID 40840413) has the molecular formula C21H17BrO7 and a molecular weight of 461.26 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate
PubChem CID40840413
Molecular FormulaC21H17BrO7
Molecular Weight461.26 g/mol
Exact Mass460.02
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1
InChIInChI=1S/C21H17BrO7/c1-11(18(23)12-4-6-15(26-2)7-5-12)28-20(24)16-9-13-8-14(22)10-17(27-3)19(13)29-21(16)25/h4-11H,1-3H3/t11-/m0/s1
InChIKeyHAWCNQXMXPEVED-NSHDSACASA-N
XLogP4.00
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate
CID 2146262
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561181
6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
CID 12002444
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7950575
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
CID 40840411
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887906
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758501
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837494
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034197
N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide
CID 2200526
ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3952088

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate (CID 40840413) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate is COc1ccc(C(=O)[C@H](C)OC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is HAWCNQXMXPEVED-NSHDSACASA-N. The full InChI is InChI=1S/C21H17BrO7/c1-11(18(23)12-4-6-15(26-2)7-5-12)28-20(24)16-9-13-8-14(22)10-17(27-3)19(13)29-21(16)25/h4-11H,1-3H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 461.26 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 40840413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).