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

C28H31Br2NO6 — CID 99658740

IUPAC[6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(C[C@H](Br)CBr)cc12
InChIInChI=1S/C28H31Br2NO6/c1-18-13-25(33)37-27-19(2)26(21(15-23(18)27)14-22(30)16-29)36-24(32)11-7-4-8-12-31-28(34)35-17-20-9-5-3-6-10-20/h3,5-6,9-10,13,15,22H,4,7-8,11-12,14,16-17H2,1-2H3,(H,31,34)/t22-/m0/s1
InChIKeyCIRJWZUXIQKRAW-QFIPXVFZSA-N
MW637.37 g/mol
LogP6.50
Rot. Bonds12

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

[6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 99658740) has the molecular formula C28H31Br2NO6 and a molecular weight of 637.37 g/mol. Its IUPAC name is [6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name[6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID99658740
Molecular FormulaC28H31Br2NO6
Molecular Weight637.37 g/mol
Exact Mass635.05
IUPAC Name[6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(C[C@H](Br)CBr)cc12
InChIInChI=1S/C28H31Br2NO6/c1-18-13-25(33)37-27-19(2)26(21(15-23(18)27)14-22(30)16-29)36-24(32)11-7-4-8-12-31-28(34)35-17-20-9-5-3-6-10-20/h3,5-6,9-10,13,15,22H,4,7-8,11-12,14,16-17H2,1-2H3,(H,31,34)/t22-/m0/s1
InChIKeyCIRJWZUXIQKRAW-QFIPXVFZSA-N
XLogP6.50
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.37
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3528208
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
CID 3501039
benzyl N-(8-bromooctyl)carbamate
CID 86200547
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
[(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate
CID 129396366
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
CID 3681079
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439

Frequently Asked Questions

What is the IUPAC name of [6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of [6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate (CID 99658740) is [6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for [6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for [6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate is Cc1cc(=O)oc2c(C)c(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(C[C@H](Br)CBr)cc12.
What is the InChIKey of [6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is CIRJWZUXIQKRAW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31Br2NO6/c1-18-13-25(33)37-27-19(2)26(21(15-23(18)27)14-22(30)16-29)36-24(32)11-7-4-8-12-31-28(34)35-17-20-9-5-3-6-10-20/h3,5-6,9-10,13,15,22H,4,7-8,11-12,14,16-17H2,1-2H3,(H,31,34)/t22-/m0/s1.
What are the key properties of [6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate?
[6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 637.37 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 99658740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).