2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol

C38H49NO2 — CID 144531277

IUPAC2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol
SMILESC=C(/C=C\C(=C/C)C(c1ccc(N(c2ccc(C(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1)C(C)C)OCCO
InChIInChI=1S/C38H49NO2/c1-10-30(12-11-29(6)41-26-25-40)37(28(4)5)32-15-21-35(22-16-32)39(34-19-13-31(14-20-34)27(2)3)36-23-17-33(18-24-36)38(7,8)9/h10-24,27-28,37,40H,6,25-26H2,1-5,7-9H3/b12-11-,30-10-
InChIKeyKQHVXFOQSZFBCM-KEKIQYSISA-N
MW551.82 g/mol
LogP10.34
Rot. Bonds12

About 2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol

2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol (PubChem CID 144531277) has the molecular formula C38H49NO2 and a molecular weight of 551.82 g/mol. Its IUPAC name is 2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol.

Molecular Properties

Compound Name2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol
PubChem CID144531277
Molecular FormulaC38H49NO2
Molecular Weight551.82 g/mol
Exact Mass551.38
IUPAC Name2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol
SMILESC=C(/C=C\C(=C/C)C(c1ccc(N(c2ccc(C(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1)C(C)C)OCCO
InChIInChI=1S/C38H49NO2/c1-10-30(12-11-29(6)41-26-25-40)37(28(4)5)32-15-21-35(22-16-32)39(34-19-13-31(14-20-34)27(2)3)36-23-17-33(18-24-36)38(7,8)9/h10-24,27-28,37,40H,6,25-26H2,1-5,7-9H3/b12-11-,30-10-
InChIKeyKQHVXFOQSZFBCM-KEKIQYSISA-N
XLogP10.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.82
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol?
The IUPAC name of 2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol (CID 144531277) is 2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol.
What is the SMILES notation for 2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol?
The canonical SMILES for 2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol is C=C(/C=C\C(=C/C)C(c1ccc(N(c2ccc(C(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1)C(C)C)OCCO.
What is the InChIKey of 2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol?
The InChIKey is KQHVXFOQSZFBCM-KEKIQYSISA-N. The full InChI is InChI=1S/C38H49NO2/c1-10-30(12-11-29(6)41-26-25-40)37(28(4)5)32-15-21-35(22-16-32)39(34-19-13-31(14-20-34)27(2)3)36-23-17-33(18-24-36)38(7,8)9/h10-24,27-28,37,40H,6,25-26H2,1-5,7-9H3/b12-11-,30-10-.
What are the key properties of 2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol?
2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol has a molecular weight of 551.82 g/mol, XLogP of 10.34, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5E)-6-[4-(N-(4-tert-butylphenyl)-4-propan-2-ylanilino)phenyl]-5-ethylidene-7-methylocta-1,3-dien-2-yl]oxyethanol is sourced from PubChem (CID 144531277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).