(2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol

C27H29NO2 — CID 14965644

IUPAC(2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol
SMILESC=C=C(OC)[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-3-26(30-2)27(29)25(19-22-13-7-4-8-14-22)28(20-23-15-9-5-10-16-23)21-24-17-11-6-12-18-24/h4-18,25,27,29H,1,19-21H2,2H3/t25-,27+/m0/s1
InChIKeyGYZDTPDYRIGYBK-AHKZPQOWSA-N
MW399.53 g/mol
LogP4.98
Rot. Bonds10

About (2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol

(2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol (PubChem CID 14965644) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is (2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol
PubChem CID14965644
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name(2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol
SMILESC=C=C(OC)[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-3-26(30-2)27(29)25(19-22-13-7-4-8-14-22)28(20-23-15-9-5-10-16-23)21-24-17-11-6-12-18-24/h4-18,25,27,29H,1,19-21H2,2H3/t25-,27+/m0/s1
InChIKeyGYZDTPDYRIGYBK-AHKZPQOWSA-N
XLogP4.98
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol?
The IUPAC name of (2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol (CID 14965644) is (2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol.
What is the SMILES notation for (2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol?
The canonical SMILES for (2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol is C=C=C(OC)[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol?
The InChIKey is GYZDTPDYRIGYBK-AHKZPQOWSA-N. The full InChI is InChI=1S/C27H29NO2/c1-3-26(30-2)27(29)25(19-22-13-7-4-8-14-22)28(20-23-15-9-5-10-16-23)21-24-17-11-6-12-18-24/h4-18,25,27,29H,1,19-21H2,2H3/t25-,27+/m0/s1.
What are the key properties of (2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol?
(2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol has a molecular weight of 399.53 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(dibenzylamino)-4-methoxy-1-phenylhexa-4,5-dien-3-ol is sourced from PubChem (CID 14965644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).