(E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid

C27H33NO5 — CID 134388688

IUPAC(E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid
SMILESCC1(c2cc(-c3ccc(/C=C/C(=O)O)cc3)ccc2OCCCCC(=O)NO)CCCCC1
InChIInChI=1S/C27H33NO5/c1-27(16-4-2-5-17-27)23-19-22(21-11-8-20(9-12-21)10-15-26(30)31)13-14-24(23)33-18-6-3-7-25(29)28-32/h8-15,19,32H,2-7,16-18H2,1H3,(H,28,29)(H,30,31)/b15-10+
InChIKeyCYJWQHMDZZEOQP-XNTDXEJSSA-N
MW451.56 g/mol
LogP5.73
Rot. Bonds10

About (E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 134388688) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid
PubChem CID134388688
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name(E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid
SMILESCC1(c2cc(-c3ccc(/C=C/C(=O)O)cc3)ccc2OCCCCC(=O)NO)CCCCC1
InChIInChI=1S/C27H33NO5/c1-27(16-4-2-5-17-27)23-19-22(21-11-8-20(9-12-21)10-15-26(30)31)13-14-24(23)33-18-6-3-7-25(29)28-32/h8-15,19,32H,2-7,16-18H2,1H3,(H,28,29)(H,30,31)/b15-10+
InChIKeyCYJWQHMDZZEOQP-XNTDXEJSSA-N
XLogP5.73
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[3-(1,5-diazabicyclo[3.3.1]nonan-9-yl)-4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]phenyl]prop-2-enoic acid
CID 134388690
5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid
CID 134394757
3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
CID 155758933
(E)-3-[4-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]phenyl]prop-2-enoic acid
CID 134394619
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
2-(1-methylcyclohexyl)-4-[4-[(E)-prop-1-enyl]phenyl]phenol
CID 142209751
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
4-[(E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-(1-methylcyclohexyl)phenyl]ethenyl]benzoic acid
CID 67685732
(E)-3-[4-methoxy-3-[5,5,8,8-tetramethyl-3-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]-6,7-dihydronaphthalen-2-yl]phenyl]prop-2-enoic acid
CID 22345430
(E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid
CID 153307898
(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 134482664
(E)-N-hydroxy-8-(4-methylphenyl)-6-oxooct-7-enamide
CID 58248631

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid (CID 134388688) is (E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid is CC1(c2cc(-c3ccc(/C=C/C(=O)O)cc3)ccc2OCCCCC(=O)NO)CCCCC1.
What is the InChIKey of (E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is CYJWQHMDZZEOQP-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H33NO5/c1-27(16-4-2-5-17-27)23-19-22(21-11-8-20(9-12-21)10-15-26(30)31)13-14-24(23)33-18-6-3-7-25(29)28-32/h8-15,19,32H,2-7,16-18H2,1H3,(H,28,29)(H,30,31)/b15-10+.
What are the key properties of (E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 451.56 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[5-(hydroxyamino)-5-oxopentoxy]-3-(1-methylcyclohexyl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134388688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).