2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol

C38H44N2O4 — CID 143017410

IUPAC2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
SMILESC/C=C\C(=C/C)C1=C(OC)C=CC(Nc2ccc(CCNCC(O)c3ccc(OCc4ccccc4)c(CO)c3)cc2)=CC1
InChIInChI=1S/C38H44N2O4/c1-4-9-30(5-2)35-19-17-34(18-21-38(35)43-3)40-33-15-12-28(13-16-33)22-23-39-25-36(42)31-14-20-37(32(24-31)26-41)44-27-29-10-7-6-8-11-29/h4-18,20-21,24,36,39-42H,19,22-23,25-27H2,1-3H3/b9-4-,30-5+
InChIKeyLNGHHVQOJQKVEJ-KVFKRZOCSA-N
MW592.78 g/mol
LogP7.30
Rot. Bonds15

About 2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol

2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol (PubChem CID 143017410) has the molecular formula C38H44N2O4 and a molecular weight of 592.78 g/mol. Its IUPAC name is 2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol.

Molecular Properties

Compound Name2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
PubChem CID143017410
Molecular FormulaC38H44N2O4
Molecular Weight592.78 g/mol
Exact Mass592.33
IUPAC Name2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
SMILESC/C=C\C(=C/C)C1=C(OC)C=CC(Nc2ccc(CCNCC(O)c3ccc(OCc4ccccc4)c(CO)c3)cc2)=CC1
InChIInChI=1S/C38H44N2O4/c1-4-9-30(5-2)35-19-17-34(18-21-38(35)43-3)40-33-15-12-28(13-16-33)22-23-39-25-36(42)31-14-20-37(32(24-31)26-41)44-27-29-10-7-6-8-11-29/h4-18,20-21,24,36,39-42H,19,22-23,25-27H2,1-3H3/b9-4-,30-5+
InChIKeyLNGHHVQOJQKVEJ-KVFKRZOCSA-N
XLogP7.30
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol with MolForge

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Related Compounds

4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
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2-(hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-phenoxyanilino)phenyl]ethylamino]ethyl]phenol
CID 90644153
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
CID 69439199
(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen
CID 160900654
2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 72834291
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
CID 69435469
4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate
CID 70951476
4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
CID 127046951
1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol
CID 143542999

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
The IUPAC name of 2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol (CID 143017410) is 2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol.
What is the SMILES notation for 2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
The canonical SMILES for 2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol is C/C=C\C(=C/C)C1=C(OC)C=CC(Nc2ccc(CCNCC(O)c3ccc(OCc4ccccc4)c(CO)c3)cc2)=CC1.
What is the InChIKey of 2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
The InChIKey is LNGHHVQOJQKVEJ-KVFKRZOCSA-N. The full InChI is InChI=1S/C38H44N2O4/c1-4-9-30(5-2)35-19-17-34(18-21-38(35)43-3)40-33-15-12-28(13-16-33)22-23-39-25-36(42)31-14-20-37(32(24-31)26-41)44-27-29-10-7-6-8-11-29/h4-18,20-21,24,36,39-42H,19,22-23,25-27H2,1-3H3/b9-4-,30-5+.
What are the key properties of 2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol has a molecular weight of 592.78 g/mol, XLogP of 7.30, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol is sourced from PubChem (CID 143017410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).