tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate

C29H29ClN2O2 — CID 86601396

IUPACtert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate
SMILESC/C(=C\[C@H](C)NC(=O)OC(C)(C)C)c1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C29H29ClN2O2/c1-20(18-21(2)32-28(33)34-29(3,4)5)23-9-6-22(7-10-23)8-16-27-17-13-25(19-31-27)24-11-14-26(30)15-12-24/h6-7,9-15,17-19,21H,1-5H3,(H,32,33)/b20-18+/t21-/m0/s1
InChIKeyWWKIEPWNWCXBCN-LSSWGTAKSA-N
MW473.02 g/mol
LogP7.12
Rot. Bonds4

About tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate (PubChem CID 86601396) has the molecular formula C29H29ClN2O2 and a molecular weight of 473.02 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate
PubChem CID86601396
Molecular FormulaC29H29ClN2O2
Molecular Weight473.02 g/mol
Exact Mass472.19
IUPAC Nametert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate
SMILESC/C(=C\[C@H](C)NC(=O)OC(C)(C)C)c1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C29H29ClN2O2/c1-20(18-21(2)32-28(33)34-29(3,4)5)23-9-6-22(7-10-23)8-16-27-17-13-25(19-31-27)24-11-14-26(30)15-12-24/h6-7,9-15,17-19,21H,1-5H3,(H,32,33)/b20-18+/t21-/m0/s1
InChIKeyWWKIEPWNWCXBCN-LSSWGTAKSA-N
XLogP7.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate with MolForge

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Related Compounds

1-(3-((4-Chlorophenyl)ethynyl)benzyl)-3-isopropyl-1-(3-(pyridin-2-ylethynyl)benzyl)urea
CID 53317604
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tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
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CID 76317613
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CID 76321344
(Z)-Ethyl 4-(8-Chloro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11(6H)-ylidene)-3,4-dihydropyridine-1(2H)-carboxylate
CID 156016191
tert-Butyl 4''-(pyridin-4-ylmethyl)biphenyl-4-yl carbamate
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N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66634825
N-[1-[4-[2-[5-(4-fluorophenyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 68191401
N-[1-[4-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]acetamide
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Loratadine Impurity 16
CID 139024791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate (CID 86601396) is tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate is C/C(=C\[C@H](C)NC(=O)OC(C)(C)C)c1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1.
What is the InChIKey of tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate?
The InChIKey is WWKIEPWNWCXBCN-LSSWGTAKSA-N. The full InChI is InChI=1S/C29H29ClN2O2/c1-20(18-21(2)32-28(33)34-29(3,4)5)23-9-6-22(7-10-23)8-16-27-17-13-25(19-31-27)24-11-14-26(30)15-12-24/h6-7,9-15,17-19,21H,1-5H3,(H,32,33)/b20-18+/t21-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate has a molecular weight of 473.02 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-4-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]pent-3-en-2-yl]carbamate is sourced from PubChem (CID 86601396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).