methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate

C24H26BrNO3 — CID 135310465

IUPACmethyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(Br)cc3)CCCCC2)c1
InChIInChI=1S/C24H26BrNO3/c1-29-22(27)13-10-18-6-5-7-21(16-18)26-23(28)24(14-3-2-4-15-24)17-19-8-11-20(25)12-9-19/h5-13,16H,2-4,14-15,17H2,1H3,(H,26,28)/b13-10+
InChIKeyRFCCRVPQALDCKI-JLHYYAGUSA-N
MW456.38 g/mol
LogP5.77
Rot. Bonds6

About methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 135310465) has the molecular formula C24H26BrNO3 and a molecular weight of 456.38 g/mol. Its IUPAC name is methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
PubChem CID135310465
Molecular FormulaC24H26BrNO3
Molecular Weight456.38 g/mol
Exact Mass455.11
IUPAC Namemethyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(Br)cc3)CCCCC2)c1
InChIInChI=1S/C24H26BrNO3/c1-29-22(27)13-10-18-6-5-7-21(16-18)26-23(28)24(14-3-2-4-15-24)17-19-8-11-20(25)12-9-19/h5-13,16H,2-4,14-15,17H2,1H3,(H,26,28)/b13-10+
InChIKeyRFCCRVPQALDCKI-JLHYYAGUSA-N
XLogP5.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310419
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)-3-methoxyphenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310397
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310431
methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 126697802
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367862
ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 174158665
(E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367840
ethyl 3-[3-[(4-bromophenyl)methylamino]phenyl]prop-2-enoate
CID 72524579
(E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 126697835
methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate
CID 66958346
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate (CID 135310465) is methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(Br)cc3)CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is RFCCRVPQALDCKI-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H26BrNO3/c1-29-22(27)13-10-18-6-5-7-21(16-18)26-23(28)24(14-3-2-4-15-24)17-19-8-11-20(25)12-9-19/h5-13,16H,2-4,14-15,17H2,1H3,(H,26,28)/b13-10+.
What are the key properties of methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 456.38 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 135310465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).