(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate

C28H35NO8 — CID 71655996

IUPAC(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H31NO4.C4H4O4/c1-25(2)17-22(24(27)15-5-4-6-16-24)18-7-13-21(14-8-18)29-23(26)19-9-11-20(28-3)12-10-19;5-3(6)1-2-4(7)8/h7-14,22,27H,4-6,15-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJPONZFVBPIOELG-WLHGVMLRSA-N
MW513.59 g/mol
LogP3.97
Rot. Bonds9

About (E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate

(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate (PubChem CID 71655996) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate
PubChem CID71655996
Molecular FormulaC28H35NO8
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H31NO4.C4H4O4/c1-25(2)17-22(24(27)15-5-4-6-16-24)18-7-13-21(14-8-18)29-23(26)19-9-11-20(28-3)12-10-19;5-3(6)1-2-4(7)8/h7-14,22,27H,4-6,15-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJPONZFVBPIOELG-WLHGVMLRSA-N
XLogP3.97
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride
CID 56955395
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride
CID 66836883
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;molecular hydrogen
CID 169430824
[4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate
CID 15983531
4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;(E)-4-hydroperoxybut-2-enoic acid
CID 159662085
but-2-enedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
CID 68608550
(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid
CID 69404467
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane
CID 158593799
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11202205
1-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669
[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 69422151

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate?
The IUPAC name of (E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate (CID 71655996) is (E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for (E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for (E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate?
The InChIKey is JPONZFVBPIOELG-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H31NO4.C4H4O4/c1-25(2)17-22(24(27)15-5-4-6-16-24)18-7-13-21(14-8-18)29-23(26)19-9-11-20(28-3)12-10-19;5-3(6)1-2-4(7)8/h7-14,22,27H,4-6,15-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate?
(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate has a molecular weight of 513.59 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 71655996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).