3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile

C42H42ClN5O5 — CID 153207331

IUPAC3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile
SMILESC/C=C(\C#N)C(=O)N1CCC(Oc2ccc(Cl)cc2-c2ccc(-c3cc(C#N)cc(OC4CCN(C(=O)/C(C#N)=C/C(C)C)CC4)c3)c(OC)c2)CC1
InChIInChI=1S/C42H42ClN5O5/c1-5-29(25-45)41(49)47-16-12-35(13-17-47)53-39-9-7-33(43)23-38(39)30-6-8-37(40(22-30)51-4)31-19-28(24-44)20-36(21-31)52-34-10-14-48(15-11-34)42(50)32(26-46)18-27(2)3/h5-9,18-23,27,34-35H,10-17H2,1-4H3/b29-5+,32-18+
InChIKeyWLBXZQIFODBPFP-YZUJQMJMSA-N
MW732.28 g/mol
LogP7.87
Rot. Bonds10

About 3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile

3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 153207331) has the molecular formula C42H42ClN5O5 and a molecular weight of 732.28 g/mol. Its IUPAC name is 3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID153207331
Molecular FormulaC42H42ClN5O5
Molecular Weight732.28 g/mol
Exact Mass731.29
IUPAC Name3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile
SMILESC/C=C(\C#N)C(=O)N1CCC(Oc2ccc(Cl)cc2-c2ccc(-c3cc(C#N)cc(OC4CCN(C(=O)/C(C#N)=C/C(C)C)CC4)c3)c(OC)c2)CC1
InChIInChI=1S/C42H42ClN5O5/c1-5-29(25-45)41(49)47-16-12-35(13-17-47)53-39-9-7-33(43)23-38(39)30-6-8-37(40(22-30)51-4)31-19-28(24-44)20-36(21-31)52-34-10-14-48(15-11-34)42(50)32(26-46)18-27(2)3/h5-9,18-23,27,34-35H,10-17H2,1-4H3/b29-5+,32-18+
InChIKeyWLBXZQIFODBPFP-YZUJQMJMSA-N
XLogP7.87
TPSA139.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.28
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-5-(1-prop-2-enoylazetidin-3-yl)oxybenzonitrile
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3-[(3S,4S)-3-fluoro-1-prop-2-enoylpiperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
CID 147621051
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonitrile
CID 49064321
[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
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1-[4-(5-chloro-2-methoxyphenyl)benzoyl]piperidine-4-carboxamide
CID 119059320
4-[4-(1-acetylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 24732829
4-[4-[1-(3-methoxybenzoyl)piperidin-4-yl]oxyphenyl]benzonitrile
CID 24732831
3-[1-[(E)-2-cyano-3-(1-phenylcyclopropyl)prop-2-enoyl]piperidin-4-yl]oxybenzonitrile
CID 152891430
3-[1-(3-methoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]oxybenzonitrile
CID 86892097
(5-chloro-2-methoxyphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617163
3-[(3S,4R)-3-fluoro-1-(3-methylsulfanylpropanoyl)piperidin-4-yl]oxy-5-(2-methoxyphenyl)benzonitrile
CID 159360922
1-[4-[2-(4-chlorophenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587269

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile (CID 153207331) is 3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile is C/C=C(\C#N)C(=O)N1CCC(Oc2ccc(Cl)cc2-c2ccc(-c3cc(C#N)cc(OC4CCN(C(=O)/C(C#N)=C/C(C)C)CC4)c3)c(OC)c2)CC1.
What is the InChIKey of 3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is WLBXZQIFODBPFP-YZUJQMJMSA-N. The full InChI is InChI=1S/C42H42ClN5O5/c1-5-29(25-45)41(49)47-16-12-35(13-17-47)53-39-9-7-33(43)23-38(39)30-6-8-37(40(22-30)51-4)31-19-28(24-44)20-36(21-31)52-34-10-14-48(15-11-34)42(50)32(26-46)18-27(2)3/h5-9,18-23,27,34-35H,10-17H2,1-4H3/b29-5+,32-18+.
What are the key properties of 3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile?
3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 732.28 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-chloro-2-[1-[(E)-2-cyanobut-2-enoyl]piperidin-4-yl]oxyphenyl]-2-methoxyphenyl]-5-[1-[(E)-2-cyano-4-methylpent-2-enoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 153207331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).