(Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid

C24H30O5 — CID 163193804

IUPAC(Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid
SMILESC/C(C(=O)O)=C(/COc1ccc2ccc(=O)oc2c1)C[C@@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C24H30O5/c1-15-6-5-11-24(3,4)20(15)12-18(16(2)23(26)27)14-28-19-9-7-17-8-10-22(25)29-21(17)13-19/h7-10,13,15,20H,5-6,11-12,14H2,1-4H3,(H,26,27)/b18-16-/t15-,20+/m0/s1
InChIKeyZSFLXSGCJQTJDF-MGTIBEPZSA-N
MW398.50 g/mol
LogP5.43
Rot. Bonds6

About (Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid

(Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid (PubChem CID 163193804) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid
PubChem CID163193804
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid
SMILESC/C(C(=O)O)=C(/COc1ccc2ccc(=O)oc2c1)C[C@@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C24H30O5/c1-15-6-5-11-24(3,4)20(15)12-18(16(2)23(26)27)14-28-19-9-7-17-8-10-22(25)29-21(17)13-19/h7-10,13,15,20H,5-6,11-12,14H2,1-4H3,(H,26,27)/b18-16-/t15-,20+/m0/s1
InChIKeyZSFLXSGCJQTJDF-MGTIBEPZSA-N
XLogP5.43
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(2-methylcyclohexyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 134004095
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
N-cycloheptyl-N-methyl-2-(2-oxochromen-7-yl)oxyacetamide
CID 51287180
7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one
CID 8882275
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
6-(2-oxopropoxy)chromen-2-one
CID 58420964
dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate
CID 139081078
ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate
CID 122148536
7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 163057636
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 120807788
2-(2-oxochromen-7-yl)oxy-N-piperidin-3-ylacetamide;hydrochloride
CID 119427483
N-(1-cyanocyclohexyl)-N-methyl-2-(2-oxochromen-7-yl)oxyacetamide
CID 17468405

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid (CID 163193804) is (Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid is C/C(C(=O)O)=C(/COc1ccc2ccc(=O)oc2c1)C[C@@H]1[C@@H](C)CCCC1(C)C.
What is the InChIKey of (Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid?
The InChIKey is ZSFLXSGCJQTJDF-MGTIBEPZSA-N. The full InChI is InChI=1S/C24H30O5/c1-15-6-5-11-24(3,4)20(15)12-18(16(2)23(26)27)14-28-19-9-7-17-8-10-22(25)29-21(17)13-19/h7-10,13,15,20H,5-6,11-12,14H2,1-4H3,(H,26,27)/b18-16-/t15-,20+/m0/s1.
What are the key properties of (Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid?
(Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid has a molecular weight of 398.50 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid is sourced from PubChem (CID 163193804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).