(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C29H27BrN2O3 — CID 126249108

IUPAC(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C29H27BrN2O3/c1-4-8-24-15-22(16-25(18-31)29(33)32-20(2)23-9-6-5-7-10-23)17-27(34-3)28(24)35-19-21-11-13-26(30)14-12-21/h4-7,9-17,20H,1,8,19H2,2-3H3,(H,32,33)/b25-16-/t20-/m0/s1
InChIKeyPURDRADPUOCUJV-HBAFHOPNSA-N
MW531.45 g/mol
LogP6.55
Rot. Bonds10

About (Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126249108) has the molecular formula C29H27BrN2O3 and a molecular weight of 531.45 g/mol. Its IUPAC name is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID126249108
Molecular FormulaC29H27BrN2O3
Molecular Weight531.45 g/mol
Exact Mass530.12
IUPAC Name(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C29H27BrN2O3/c1-4-8-24-15-22(16-25(18-31)29(33)32-20(2)23-9-6-5-7-10-23)17-27(34-3)28(24)35-19-21-11-13-26(30)14-12-21/h4-7,9-17,20H,1,8,19H2,2-3H3,(H,32,33)/b25-16-/t20-/m0/s1
InChIKeyPURDRADPUOCUJV-HBAFHOPNSA-N
XLogP6.55
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126234395
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126235523
(Z)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126236339
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
(Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126226695
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(E)-2-cyano-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248750
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126247309
(E)-2-cyano-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 9398441
(Z)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126257527
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126238666

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126249108) is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(OC)c1OCc1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is PURDRADPUOCUJV-HBAFHOPNSA-N. The full InChI is InChI=1S/C29H27BrN2O3/c1-4-8-24-15-22(16-25(18-31)29(33)32-20(2)23-9-6-5-7-10-23)17-27(34-3)28(24)35-19-21-11-13-26(30)14-12-21/h4-7,9-17,20H,1,8,19H2,2-3H3,(H,32,33)/b25-16-/t20-/m0/s1.
What are the key properties of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 531.45 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126249108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).