6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid

C20H25NO4 — CID 123455038

IUPAC6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC1CC=C(c2ccc(NC(=O)OC(C)(C)C)cc2)C=C1C(=O)O
InChIInChI=1S/C20H25NO4/c1-5-13-6-7-15(12-17(13)18(22)23)14-8-10-16(11-9-14)21-19(24)25-20(2,3)4/h7-13H,5-6H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyJBKBTLSFQGPFKG-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.86
Rot. Bonds4

About 6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid

6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 123455038) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID123455038
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC1CC=C(c2ccc(NC(=O)OC(C)(C)C)cc2)C=C1C(=O)O
InChIInChI=1S/C20H25NO4/c1-5-13-6-7-15(12-17(13)18(22)23)14-8-10-16(11-9-14)21-19(24)25-20(2,3)4/h7-13H,5-6H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyJBKBTLSFQGPFKG-UHFFFAOYSA-N
XLogP4.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-methyl-4-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carbonyl]amino]imidazole-2-carboxylate
CID 163987000
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate
CID 10881983
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53224655
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]carbamate
CID 65142786
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
CID 169151189
tert-butyl N-[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]carbamate
CID 27554136

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid (CID 123455038) is 6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid is CCC1CC=C(c2ccc(NC(=O)OC(C)(C)C)cc2)C=C1C(=O)O.
What is the InChIKey of 6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is JBKBTLSFQGPFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-5-13-6-7-15(12-17(13)18(22)23)14-8-10-16(11-9-14)21-19(24)25-20(2,3)4/h7-13H,5-6H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid?
6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 123455038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).