(E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid

C29H33NO5 — CID 118367680

IUPAC(E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid
SMILESO=CN(c1cccc(/C=C/C(=O)O)c1)C1(Cc2ccc(CC3CCCOC3=O)cc2)CCCCC1
InChIInChI=1S/C29H33NO5/c31-21-30(26-8-4-6-22(19-26)13-14-27(32)33)29(15-2-1-3-16-29)20-24-11-9-23(10-12-24)18-25-7-5-17-35-28(25)34/h4,6,8-14,19,21,25H,1-3,5,7,15-18,20H2,(H,32,33)/b14-13+
InChIKeyHXBQMMXHNQTIDU-BUHFOSPRSA-N
MW475.59 g/mol
LogP5.19
Rot. Bonds9

About (E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid

(E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid (PubChem CID 118367680) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is (E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid
PubChem CID118367680
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name(E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid
SMILESO=CN(c1cccc(/C=C/C(=O)O)c1)C1(Cc2ccc(CC3CCCOC3=O)cc2)CCCCC1
InChIInChI=1S/C29H33NO5/c31-21-30(26-8-4-6-22(19-26)13-14-27(32)33)29(15-2-1-3-16-29)20-24-11-9-23(10-12-24)18-25-7-5-17-35-28(25)34/h4,6,8-14,19,21,25H,1-3,5,7,15-18,20H2,(H,32,33)/b14-13+
InChIKeyHXBQMMXHNQTIDU-BUHFOSPRSA-N
XLogP5.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid (CID 118367680) is (E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid is O=CN(c1cccc(/C=C/C(=O)O)c1)C1(Cc2ccc(CC3CCCOC3=O)cc2)CCCCC1.
What is the InChIKey of (E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is HXBQMMXHNQTIDU-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H33NO5/c31-21-30(26-8-4-6-22(19-26)13-14-27(32)33)29(15-2-1-3-16-29)20-24-11-9-23(10-12-24)18-25-7-5-17-35-28(25)34/h4,6,8-14,19,21,25H,1-3,5,7,15-18,20H2,(H,32,33)/b14-13+.
What are the key properties of (E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[formyl-[1-[[4-[(2-oxooxan-3-yl)methyl]phenyl]methyl]cyclohexyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118367680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).