4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid

C24H22I2N2O4 — CID 126342386

IUPAC4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
SMILESN#C/C(=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C24H22I2N2O4/c25-20-11-16(10-18(13-27)23(29)28-19-4-2-1-3-5-19)12-21(26)22(20)32-14-15-6-8-17(9-7-15)24(30)31/h6-12,19H,1-5,14H2,(H,28,29)(H,30,31)/b18-10-
InChIKeyMYTNBQLMCMRBIY-ZDLGFXPLSA-N
MW656.26 g/mol
LogP5.53
Rot. Bonds7

About 4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid

4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126342386) has the molecular formula C24H22I2N2O4 and a molecular weight of 656.26 g/mol. Its IUPAC name is 4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
PubChem CID126342386
Molecular FormulaC24H22I2N2O4
Molecular Weight656.26 g/mol
Exact Mass655.97
IUPAC Name4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
SMILESN#C/C(=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1)C(=O)NC1CCCCC1
InChIInChI=1S/C24H22I2N2O4/c25-20-11-16(10-18(13-27)23(29)28-19-4-2-1-3-5-19)12-21(26)22(20)32-14-15-6-8-17(9-7-15)24(30)31/h6-12,19H,1-5,14H2,(H,28,29)(H,30,31)/b18-10-
InChIKeyMYTNBQLMCMRBIY-ZDLGFXPLSA-N
XLogP5.53
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.26
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126236535
4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126198729
4-[[4-[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126007580
4-[[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126006558
(Z)-3-[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196666
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126198645
(Z)-3-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197264
4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2269013
3-[[(Z)-3-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 99693619
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196431
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
(Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide
CID 126195442

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126342386) is 4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid is N#C/C(=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1)C(=O)NC1CCCCC1.
What is the InChIKey of 4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?
The InChIKey is MYTNBQLMCMRBIY-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H22I2N2O4/c25-20-11-16(10-18(13-27)23(29)28-19-4-2-1-3-5-19)12-21(26)22(20)32-14-15-6-8-17(9-7-15)24(30)31/h6-12,19H,1-5,14H2,(H,28,29)(H,30,31)/b18-10-.
What are the key properties of 4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid?
4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 656.26 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126342386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).