[4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate

C37H49N3O6 — CID 45256954

IUPAC[4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(NC(=O)Nc3ccc(NC(=O)OC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C37H49N3O6/c1-4-6-7-8-9-10-11-12-13-14-27-44-33-23-15-29(16-24-33)35(41)46-34-25-21-31(22-26-34)39-36(42)38-30-17-19-32(20-18-30)40-37(43)45-28(3)5-2/h15-26,28H,4-14,27H2,1-3H3,(H,40,43)(H2,38,39,42)
InChIKeyGIJNQDNPZSUZLZ-UHFFFAOYSA-N
MW631.81 g/mol
LogP10.20
Rot. Bonds19

About [4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate

[4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate (PubChem CID 45256954) has the molecular formula C37H49N3O6 and a molecular weight of 631.81 g/mol. Its IUPAC name is [4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate
PubChem CID45256954
Molecular FormulaC37H49N3O6
Molecular Weight631.81 g/mol
Exact Mass631.36
IUPAC Name[4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(NC(=O)Nc3ccc(NC(=O)OC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C37H49N3O6/c1-4-6-7-8-9-10-11-12-13-14-27-44-33-23-15-29(16-24-33)35(41)46-34-25-21-31(22-26-34)39-36(42)38-30-17-19-32(20-18-30)40-37(43)45-28(3)5-2/h15-26,28H,4-14,27H2,1-3H3,(H,40,43)(H2,38,39,42)
InChIKeyGIJNQDNPZSUZLZ-UHFFFAOYSA-N
XLogP10.20
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.81
LogP ≤ 510.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-yl 4-hexoxybenzoate
CID 82186259
butan-2-yl 4-pentoxybenzoate
CID 82186273
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate (CID 45256954) is [4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(NC(=O)Nc3ccc(NC(=O)OC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate?
The InChIKey is GIJNQDNPZSUZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O6/c1-4-6-7-8-9-10-11-12-13-14-27-44-33-23-15-29(16-24-33)35(41)46-34-25-21-31(22-26-34)39-36(42)38-30-17-19-32(20-18-30)40-37(43)45-28(3)5-2/h15-26,28H,4-14,27H2,1-3H3,(H,40,43)(H2,38,39,42).
What are the key properties of [4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate?
[4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate has a molecular weight of 631.81 g/mol, XLogP of 10.20, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(butan-2-yloxycarbonylamino)phenyl]carbamoylamino]phenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 45256954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).