[6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C27H29Br2NO6 — CID 3528208

IUPAC[6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)C(NC(=O)OCc3ccccc3)C(C)C)c(CC(Br)CBr)cc12
InChIInChI=1S/C27H29Br2NO6/c1-15(2)23(30-27(33)34-14-18-8-6-5-7-9-18)26(32)36-24-17(4)25-21(16(3)10-22(31)35-25)12-19(24)11-20(29)13-28/h5-10,12,15,20,23H,11,13-14H2,1-4H3,(H,30,33)
InChIKeyKOKUZDLUKHUQFA-UHFFFAOYSA-N
MW623.34 g/mol
LogP5.97
Rot. Bonds9

About [6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 3528208) has the molecular formula C27H29Br2NO6 and a molecular weight of 623.34 g/mol. Its IUPAC name is [6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID3528208
Molecular FormulaC27H29Br2NO6
Molecular Weight623.34 g/mol
Exact Mass621.04
IUPAC Name[6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)C(NC(=O)OCc3ccccc3)C(C)C)c(CC(Br)CBr)cc12
InChIInChI=1S/C27H29Br2NO6/c1-15(2)23(30-27(33)34-14-18-8-6-5-7-9-18)26(32)36-24-17(4)25-21(16(3)10-22(31)35-25)12-19(24)11-20(29)13-28/h5-10,12,15,20,23H,11,13-14H2,1-4H3,(H,30,33)
InChIKeyKOKUZDLUKHUQFA-UHFFFAOYSA-N
XLogP5.97
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.34
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 98130506
[6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate
CID 99658740
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
CID 54061191
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 3528208) is [6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is Cc1cc(=O)oc2c(C)c(OC(=O)C(NC(=O)OCc3ccccc3)C(C)C)c(CC(Br)CBr)cc12.
What is the InChIKey of [6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is KOKUZDLUKHUQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Br2NO6/c1-15(2)23(30-27(33)34-14-18-8-6-5-7-9-18)26(32)36-24-17(4)25-21(16(3)10-22(31)35-25)12-19(24)11-20(29)13-28/h5-10,12,15,20,23H,11,13-14H2,1-4H3,(H,30,33).
What are the key properties of [6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 623.34 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 3528208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).