7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol

C27H35NO3 — CID 69282585

IUPAC7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol
SMILESCOC1C=CC=CC1(OC)C(c1ccccc1)(c1ccccc1)C(O)CCCCCN
InChIInChI=1S/C27H35NO3/c1-30-25-19-11-12-20-26(25,31-2)27(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24(29)18-10-5-13-21-28/h3-4,6-9,11-12,14-17,19-20,24-25,29H,5,10,13,18,21,28H2,1-2H3
InChIKeyALCIAUKUZNFQIA-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.38
Rot. Bonds11

About 7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol

7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol (PubChem CID 69282585) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol.

Molecular Properties

Compound Name7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol
PubChem CID69282585
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol
SMILESCOC1C=CC=CC1(OC)C(c1ccccc1)(c1ccccc1)C(O)CCCCCN
InChIInChI=1S/C27H35NO3/c1-30-25-19-11-12-20-26(25,31-2)27(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24(29)18-10-5-13-21-28/h3-4,6-9,11-12,14-17,19-20,24-25,29H,5,10,13,18,21,28H2,1-2H3
InChIKeyALCIAUKUZNFQIA-UHFFFAOYSA-N
XLogP4.38
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol?
The IUPAC name of 7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol (CID 69282585) is 7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol.
What is the SMILES notation for 7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol?
The canonical SMILES for 7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol is COC1C=CC=CC1(OC)C(c1ccccc1)(c1ccccc1)C(O)CCCCCN.
What is the InChIKey of 7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol?
The InChIKey is ALCIAUKUZNFQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-30-25-19-11-12-20-26(25,31-2)27(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24(29)18-10-5-13-21-28/h3-4,6-9,11-12,14-17,19-20,24-25,29H,5,10,13,18,21,28H2,1-2H3.
What are the key properties of 7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol?
7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol has a molecular weight of 421.58 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(1,6-dimethoxycyclohexa-2,4-dien-1-yl)-1,1-diphenylheptan-2-ol is sourced from PubChem (CID 69282585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).