2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid

C24H32N2O6 — CID 166763865

IUPAC2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
SMILESC=C/C(=C\C=C/C)N(C(=O)OCC1CCC(COCC(=O)O)CC1)c1cncc(OC)c1
InChIInChI=1S/C24H32N2O6/c1-4-6-7-20(5-2)26(21-12-22(30-3)14-25-13-21)24(29)32-16-19-10-8-18(9-11-19)15-31-17-23(27)28/h4-7,12-14,18-19H,2,8-11,15-17H2,1,3H3,(H,27,28)/b6-4-,20-7+
InChIKeyCLDFVCSDYUBUGV-IIZGQCKHSA-N
MW444.53 g/mol
LogP4.59
Rot. Bonds11

About 2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid (PubChem CID 166763865) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
PubChem CID166763865
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
SMILESC=C/C(=C\C=C/C)N(C(=O)OCC1CCC(COCC(=O)O)CC1)c1cncc(OC)c1
InChIInChI=1S/C24H32N2O6/c1-4-6-7-20(5-2)26(21-12-22(30-3)14-25-13-21)24(29)32-16-19-10-8-18(9-11-19)15-31-17-23(27)28/h4-7,12-14,18-19H,2,8-11,15-17H2,1,3H3,(H,27,28)/b6-4-,20-7+
InChIKeyCLDFVCSDYUBUGV-IIZGQCKHSA-N
XLogP4.59
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid (CID 166763865) is 2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid is C=C/C(=C\C=C/C)N(C(=O)OCC1CCC(COCC(=O)O)CC1)c1cncc(OC)c1.
What is the InChIKey of 2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is CLDFVCSDYUBUGV-IIZGQCKHSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-4-6-7-20(5-2)26(21-12-22(30-3)14-25-13-21)24(29)32-16-19-10-8-18(9-11-19)15-31-17-23(27)28/h4-7,12-14,18-19H,2,8-11,15-17H2,1,3H3,(H,27,28)/b6-4-,20-7+.
What are the key properties of 2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 444.53 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-(5-methoxy-3-pyridinyl)carbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 166763865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).