methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate

C24H28BrNO3 — CID 66870054

IUPACmethyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate
SMILESC=C(C)CC(O)(CCN(C(=O)OC)C1(c2ccc(Br)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H28BrNO3/c1-18(2)17-24(28,20-7-5-4-6-8-20)15-16-26(22(27)29-3)23(13-14-23)19-9-11-21(25)12-10-19/h4-12,28H,1,13-17H2,2-3H3
InChIKeySSXBOBCVXCLJOM-UHFFFAOYSA-N
MW458.40 g/mol
LogP5.75
Rot. Bonds8

About methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate

methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate (PubChem CID 66870054) has the molecular formula C24H28BrNO3 and a molecular weight of 458.40 g/mol. Its IUPAC name is methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate
PubChem CID66870054
Molecular FormulaC24H28BrNO3
Molecular Weight458.40 g/mol
Exact Mass457.13
IUPAC Namemethyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate
SMILESC=C(C)CC(O)(CCN(C(=O)OC)C1(c2ccc(Br)cc2)CC1)c1ccccc1
InChIInChI=1S/C24H28BrNO3/c1-18(2)17-24(28,20-7-5-4-6-8-20)15-16-26(22(27)29-3)23(13-14-23)19-9-11-21(25)12-10-19/h4-12,28H,1,13-17H2,2-3H3
InChIKeySSXBOBCVXCLJOM-UHFFFAOYSA-N
XLogP5.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-phenylhex-5-ene-1,3-diol
CID 90346624
3-hydroxy-N,N,5-trimethyl-3-phenylhex-5-enamide
CID 102147657
3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
CID 11769614
[[(3S)-1-[1-(4-bromophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methyl-3-phenylhex-5-en-3-yl]amino]-tert-butyl-oxidosulfanium
CID 173110132
1-(4-bromophenyl)-N-[2-(2-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 33281737
(2S)-4-[2-(4-bromophenyl)ethylamino]-1-methoxy-2-phenylbutan-2-ol
CID 67185451
methyl 3-hydroxy-5-methyl-3-phenylhexanoate
CID 54095217
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
3,5-dimethyl-3-phenylhex-5-en-2-one
CID 59318271
(1-azacyclotridecen-2-ylamino)-(4-bromophenyl)-phenylmethanol
CID 54405742
tert-butyl N-benzyl-N-[(2S)-4-(4-bromophenyl)-2-methoxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 130450702
methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate
CID 70277013

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate?
The IUPAC name of methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate (CID 66870054) is methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate.
What is the SMILES notation for methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate?
The canonical SMILES for methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate is C=C(C)CC(O)(CCN(C(=O)OC)C1(c2ccc(Br)cc2)CC1)c1ccccc1.
What is the InChIKey of methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate?
The InChIKey is SSXBOBCVXCLJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO3/c1-18(2)17-24(28,20-7-5-4-6-8-20)15-16-26(22(27)29-3)23(13-14-23)19-9-11-21(25)12-10-19/h4-12,28H,1,13-17H2,2-3H3.
What are the key properties of methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate?
methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate has a molecular weight of 458.40 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4-bromophenyl)cyclopropyl]-N-(3-hydroxy-5-methyl-3-phenylhex-5-enyl)carbamate is sourced from PubChem (CID 66870054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).