1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea

C30H42FN3O4 — CID 10098426

IUPAC1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
SMILESCCCCCCCNC(=O)N(C)c1ccc(F)c(-c2ccc(CC(OCC)C(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C30H42FN3O4/c1-4-6-7-8-9-16-32-30(36)33(3)25-14-15-27(31)26(22-25)24-12-10-23(11-13-24)21-28(38-5-2)29(35)34-17-19-37-20-18-34/h10-15,22,28H,4-9,16-21H2,1-3H3,(H,32,36)
InChIKeyVHUVQQRQOMMZEE-UHFFFAOYSA-N
MW527.68 g/mol
LogP5.42
Rot. Bonds13

About 1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea

1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea (PubChem CID 10098426) has the molecular formula C30H42FN3O4 and a molecular weight of 527.68 g/mol. Its IUPAC name is 1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea.

Molecular Properties

Compound Name1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
PubChem CID10098426
Molecular FormulaC30H42FN3O4
Molecular Weight527.68 g/mol
Exact Mass527.32
IUPAC Name1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
SMILESCCCCCCCNC(=O)N(C)c1ccc(F)c(-c2ccc(CC(OCC)C(=O)N3CCOCC3)cc2)c1
InChIInChI=1S/C30H42FN3O4/c1-4-6-7-8-9-16-32-30(36)33(3)25-14-15-27(31)26(22-25)24-12-10-23(11-13-24)21-28(38-5-2)29(35)34-17-19-37-20-18-34/h10-15,22,28H,4-9,16-21H2,1-3H3,(H,32,36)
InChIKeyVHUVQQRQOMMZEE-UHFFFAOYSA-N
XLogP5.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?
The IUPAC name of 1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea (CID 10098426) is 1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea.
What is the SMILES notation for 1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?
The canonical SMILES for 1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea is CCCCCCCNC(=O)N(C)c1ccc(F)c(-c2ccc(CC(OCC)C(=O)N3CCOCC3)cc2)c1.
What is the InChIKey of 1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?
The InChIKey is VHUVQQRQOMMZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O4/c1-4-6-7-8-9-16-32-30(36)33(3)25-14-15-27(31)26(22-25)24-12-10-23(11-13-24)21-28(38-5-2)29(35)34-17-19-37-20-18-34/h10-15,22,28H,4-9,16-21H2,1-3H3,(H,32,36).
What are the key properties of 1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea?
1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea has a molecular weight of 527.68 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea is sourced from PubChem (CID 10098426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).