(E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid

C19H25NO4 — CID 67132875

IUPAC(E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid
SMILESCN(C)CC1CCCCC1c1cccc(OC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C19H25NO4/c1-20(2)13-15-6-3-4-9-17(15)14-7-5-8-16(12-14)24-19(23)11-10-18(21)22/h5,7-8,10-12,15,17H,3-4,6,9,13H2,1-2H3,(H,21,22)/b11-10+
InChIKeyLPTOLZQWDHBGRP-ZHACJKMWSA-N
MW331.41 g/mol
LogP3.07
Rot. Bonds6

About (E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid

(E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid (PubChem CID 67132875) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid
PubChem CID67132875
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid
SMILESCN(C)CC1CCCCC1c1cccc(OC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C19H25NO4/c1-20(2)13-15-6-3-4-9-17(15)14-7-5-8-16(12-14)24-19(23)11-10-18(21)22/h5,7-8,10-12,15,17H,3-4,6,9,13H2,1-2H3,(H,21,22)/b11-10+
InChIKeyLPTOLZQWDHBGRP-ZHACJKMWSA-N
XLogP3.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenyl] 2-methylpropyl carbonate
CID 22883940
1-[(1S,2R)-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanamine;hydrochloride
CID 22883942
3-[(1S,2R)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1R,2R)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenol
CID 161332431
3-[2-[(dimethylamino)methyl]cyclohexyl]phenol;methoxymethane;propane
CID 142251041
(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952
cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one
CID 142655738
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
[2-(3-methoxyphenyl)cyclohexyl]methanamine
CID 10443420
1-[(1R,2S)-2-(5-methoxy-3-pyridinyl)cyclooctyl]-N,N-dimethylmethanamine
CID 69223517
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 7721930
(E)-4-[3-(4-carbamoylpiperidin-1-yl)phenoxy]-4-oxobut-2-enoic acid
CID 67650542
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid (CID 67132875) is (E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid is CN(C)CC1CCCCC1c1cccc(OC(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid?
The InChIKey is LPTOLZQWDHBGRP-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H25NO4/c1-20(2)13-15-6-3-4-9-17(15)14-7-5-8-16(12-14)24-19(23)11-10-18(21)22/h5,7-8,10-12,15,17H,3-4,6,9,13H2,1-2H3,(H,21,22)/b11-10+.
What are the key properties of (E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid?
(E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid has a molecular weight of 331.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67132875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).