(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid

C21H29NO5 — CID 69404467

IUPAC(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(CN(C)C)C2(OC(=O)/C=C\C(=O)O)CCCCC2)cc1
InChIInChI=1S/C21H29NO5/c1-22(2)15-18(16-7-9-17(26-3)10-8-16)21(13-5-4-6-14-21)27-20(25)12-11-19(23)24/h7-12,18H,4-6,13-15H2,1-3H3,(H,23,24)/b12-11-
InChIKeyWGVBJPWBBMRUKS-QXMHVHEDSA-N
MW375.47 g/mol
LogP3.23
Rot. Bonds8

About (Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid

(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid (PubChem CID 69404467) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid
PubChem CID69404467
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(CN(C)C)C2(OC(=O)/C=C\C(=O)O)CCCCC2)cc1
InChIInChI=1S/C21H29NO5/c1-22(2)15-18(16-7-9-17(26-3)10-8-16)21(13-5-4-6-14-21)27-20(25)12-11-19(23)24/h7-12,18H,4-6,13-15H2,1-3H3,(H,23,24)/b12-11-
InChIKeyWGVBJPWBBMRUKS-QXMHVHEDSA-N
XLogP3.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid (CID 69404467) is (Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid is COc1ccc(C(CN(C)C)C2(OC(=O)/C=C\C(=O)O)CCCCC2)cc1.
What is the InChIKey of (Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid?
The InChIKey is WGVBJPWBBMRUKS-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H29NO5/c1-22(2)15-18(16-7-9-17(26-3)10-8-16)21(13-5-4-6-14-21)27-20(25)12-11-19(23)24/h7-12,18H,4-6,13-15H2,1-3H3,(H,23,24)/b12-11-.
What are the key properties of (Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid?
(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid has a molecular weight of 375.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 69404467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).