4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne

C32H44ClN3O2 — CID 165125692

IUPAC4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne
SMILESCCC#C/C=C\C(C)CC.CCCc1cc(Cl)ccc1OC.[H]/N=C/C(=C(C)C)c1cc(C)c(/C=N/[H])c(=O)[nH]1
InChIInChI=1S/C12H15N3O.C10H13ClO.C10H16/c1-7(2)9(5-13)11-4-8(3)10(6-14)12(16)15-11;1-3-4-8-7-9(11)5-6-10(8)12-2;1-4-6-7-8-9-10(3)5-2/h4-6,13-14H,1-3H3,(H,15,16);5-7H,3-4H2,1-2H3;8-10H,4-5H2,1-3H3/b13-5+,14-6+;;9-8-
InChIKeyDJYWBEABGGXPAP-DTDLUHHFSA-N
MW538.18 g/mol
LogP8.43
Rot. Bonds8

About 4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne

4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne (PubChem CID 165125692) has the molecular formula C32H44ClN3O2 and a molecular weight of 538.18 g/mol. Its IUPAC name is 4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne.

Molecular Properties

Compound Name4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne
PubChem CID165125692
Molecular FormulaC32H44ClN3O2
Molecular Weight538.18 g/mol
Exact Mass537.31
IUPAC Name4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne
SMILESCCC#C/C=C\C(C)CC.CCCc1cc(Cl)ccc1OC.[H]/N=C/C(=C(C)C)c1cc(C)c(/C=N/[H])c(=O)[nH]1
InChIInChI=1S/C12H15N3O.C10H13ClO.C10H16/c1-7(2)9(5-13)11-4-8(3)10(6-14)12(16)15-11;1-3-4-8-7-9(11)5-6-10(8)12-2;1-4-6-7-8-9-10(3)5-2/h4-6,13-14H,1-3H3,(H,15,16);5-7H,3-4H2,1-2H3;8-10H,4-5H2,1-3H3/b13-5+,14-6+;;9-8-
InChIKeyDJYWBEABGGXPAP-DTDLUHHFSA-N
XLogP8.43
TPSA89.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.18
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-methoxy-2-propylbenzene;N-[6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-2-pyridinyl]acetamide;(Z)-7-methylnon-5-en-3-yne
CID 165125668
4-chloro-1-methoxy-2-propylbenzene;ethane;1-[6-(1-imino-3-methylbut-2-en-2-yl)-4-methyl-3-pyridinyl]-2-methylbutan-1-imine;(Z)-5-methylhept-3-ene;N-propylpropan-1-amine
CID 165125600
4-chloro-1-methoxy-2-propylbenzene;1-(6-chloro-4-methyl-3-pyridinyl)-2-methylpropan-1-imine
CID 165125638
4-chloro-2-(3-chlorohexyl)-1-methoxybenzene
CID 63460736
3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one
CID 60999984
(4-chlorophenyl)-(4-methoxy-3-propylphenyl)methanone
CID 166082039
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-amine
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CID 62621102
5-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 104544669
1-(5-chloro-2-methoxyphenyl)-4-methyl-N-propylpentan-3-amine
CID 63400119
4-(5-chloro-2-methoxyphenyl)-N-propan-2-ylbutan-2-amine
CID 112519015
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne?
The IUPAC name of 4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne (CID 165125692) is 4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne.
What is the SMILES notation for 4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne?
The canonical SMILES for 4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne is CCC#C/C=C\C(C)CC.CCCc1cc(Cl)ccc1OC.[H]/N=C/C(=C(C)C)c1cc(C)c(/C=N/[H])c(=O)[nH]1.
What is the InChIKey of 4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne?
The InChIKey is DJYWBEABGGXPAP-DTDLUHHFSA-N. The full InChI is InChI=1S/C12H15N3O.C10H13ClO.C10H16/c1-7(2)9(5-13)11-4-8(3)10(6-14)12(16)15-11;1-3-4-8-7-9(11)5-6-10(8)12-2;1-4-6-7-8-9-10(3)5-2/h4-6,13-14H,1-3H3,(H,15,16);5-7H,3-4H2,1-2H3;8-10H,4-5H2,1-3H3/b13-5+,14-6+;;9-8-.
What are the key properties of 4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne?
4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne has a molecular weight of 538.18 g/mol, XLogP of 8.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-2-propylbenzene;6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one;(Z)-7-methylnon-5-en-3-yne is sourced from PubChem (CID 165125692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).