(2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate

C44H42N4O6 — CID 123676586

IUPAC(2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate
SMILESCOC1=CC(OC)=C(COC(=O)C(Cc2ccc(OCOn3nnc4ccccc43)cc2)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C44H42N4O6/c1-50-38-27-24-33(42(29-38)51-2)30-52-43(49)40(28-32-22-25-37(26-23-32)53-31-54-48-41-21-13-12-20-39(41)46-47-48)45-44(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-23,25-26,29,40,45H,24,27-28,30-31H2,1-2H3
InChIKeyRLPLHNQXEIPQPN-UHFFFAOYSA-N
MW722.84 g/mol
LogP7.16
Rot. Bonds16

About (2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate

(2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate (PubChem CID 123676586) has the molecular formula C44H42N4O6 and a molecular weight of 722.84 g/mol. Its IUPAC name is (2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate.

Molecular Properties

Compound Name(2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate
PubChem CID123676586
Molecular FormulaC44H42N4O6
Molecular Weight722.84 g/mol
Exact Mass722.31
IUPAC Name(2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate
SMILESCOC1=CC(OC)=C(COC(=O)C(Cc2ccc(OCOn3nnc4ccccc43)cc2)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C44H42N4O6/c1-50-38-27-24-33(42(29-38)51-2)30-52-43(49)40(28-32-22-25-37(26-23-32)53-31-54-48-41-21-13-12-20-39(41)46-47-48)45-44(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-23,25-26,29,40,45H,24,27-28,30-31H2,1-2H3
InChIKeyRLPLHNQXEIPQPN-UHFFFAOYSA-N
XLogP7.16
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate?
The IUPAC name of (2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate (CID 123676586) is (2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate.
What is the SMILES notation for (2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate?
The canonical SMILES for (2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate is COC1=CC(OC)=C(COC(=O)C(Cc2ccc(OCOn3nnc4ccccc43)cc2)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate?
The InChIKey is RLPLHNQXEIPQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O6/c1-50-38-27-24-33(42(29-38)51-2)30-52-43(49)40(28-32-22-25-37(26-23-32)53-31-54-48-41-21-13-12-20-39(41)46-47-48)45-44(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-23,25-26,29,40,45H,24,27-28,30-31H2,1-2H3.
What are the key properties of (2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate?
(2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate has a molecular weight of 722.84 g/mol, XLogP of 7.16, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxycyclohexa-1,3-dien-1-yl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate is sourced from PubChem (CID 123676586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).