(2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C20H28ClNO5 — CID 66935344

IUPAC(2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCCCOc1ccc(Cl)cc1/C=C(/CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H28ClNO5/c1-5-6-11-26-17-8-7-16(21)13-15(17)12-14(18(23)24)9-10-22-19(25)27-20(2,3)4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,25)(H,23,24)/b14-12-
InChIKeyJWCUFULHTVEQCI-OWBHPGMISA-N
MW397.90 g/mol
LogP4.90
Rot. Bonds9

About (2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 66935344) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is (2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID66935344
Molecular FormulaC20H28ClNO5
Molecular Weight397.90 g/mol
Exact Mass397.17
IUPAC Name(2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCCCOc1ccc(Cl)cc1/C=C(/CCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H28ClNO5/c1-5-6-11-26-17-8-7-16(21)13-15(17)12-14(18(23)24)9-10-22-19(25)27-20(2,3)4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,25)(H,23,24)/b14-12-
InChIKeyJWCUFULHTVEQCI-OWBHPGMISA-N
XLogP4.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[2-(5-chloro-2-iodophenoxy)ethyl]carbamate
CID 175686847
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
CID 66935047
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
CID 2225803
3-(5-chloro-2-methoxyphenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
CID 91209967
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[3-(4-chloro-2-iodoanilino)propyl]carbamate
CID 107632277

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 66935344) is (2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CCCCOc1ccc(Cl)cc1/C=C(/CCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is JWCUFULHTVEQCI-OWBHPGMISA-N. The full InChI is InChI=1S/C20H28ClNO5/c1-5-6-11-26-17-8-7-16(21)13-15(17)12-14(18(23)24)9-10-22-19(25)27-20(2,3)4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,25)(H,23,24)/b14-12-.
What are the key properties of (2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 397.90 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-butoxy-5-chlorophenyl)methylidene]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 66935344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).