1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

C26H32FN3O3 — CID 143942925

IUPAC1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
SMILESCOc1ccc(-c2cc(NC(=O)N/C(C)=C(/C=C(\C)C(C)(C)C)C(C)=O)c(F)cc2C)cn1
InChIInChI=1S/C26H32FN3O3/c1-15-11-22(27)23(13-20(15)19-9-10-24(33-8)28-14-19)30-25(32)29-17(3)21(18(4)31)12-16(2)26(5,6)7/h9-14H,1-8H3,(H2,29,30,32)/b16-12+,21-17-
InChIKeyGDAGKDBXQGAAQR-RLPYWXPASA-N
MW453.56 g/mol
LogP6.18
Rot. Bonds6

About 1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 143942925) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
PubChem CID143942925
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
SMILESCOc1ccc(-c2cc(NC(=O)N/C(C)=C(/C=C(\C)C(C)(C)C)C(C)=O)c(F)cc2C)cn1
InChIInChI=1S/C26H32FN3O3/c1-15-11-22(27)23(13-20(15)19-9-10-24(33-8)28-14-19)30-25(32)29-17(3)21(18(4)31)12-16(2)26(5,6)7/h9-14H,1-8H3,(H2,29,30,32)/b16-12+,21-17-
InChIKeyGDAGKDBXQGAAQR-RLPYWXPASA-N
XLogP6.18
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The IUPAC name of 1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (CID 143942925) is 1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.
What is the SMILES notation for 1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The canonical SMILES for 1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is COc1ccc(-c2cc(NC(=O)N/C(C)=C(/C=C(\C)C(C)(C)C)C(C)=O)c(F)cc2C)cn1.
What is the InChIKey of 1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The InChIKey is GDAGKDBXQGAAQR-RLPYWXPASA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-15-11-22(27)23(13-20(15)19-9-10-24(33-8)28-14-19)30-25(32)29-17(3)21(18(4)31)12-16(2)26(5,6)7/h9-14H,1-8H3,(H2,29,30,32)/b16-12+,21-17-.
What are the key properties of 1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 453.56 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4E)-3-acetyl-5,6,6-trimethylhepta-2,4-dien-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 143942925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).