1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol

C38H53NO10 — CID 155365132

IUPAC1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol
SMILESCOCC(O)COc1ccccc1OCC(O)COc1ccc(C(C)(C)c2ccc3c(c2)CC3(C)OCC(O)CN(CCO)CCO)cc1
InChIInChI=1S/C38H53NO10/c1-37(2,29-11-14-34-27(19-29)20-38(34,3)49-26-30(42)21-39(15-17-40)16-18-41)28-9-12-33(13-10-28)46-23-32(44)25-48-36-8-6-5-7-35(36)47-24-31(43)22-45-4/h5-14,19,30-32,40-44H,15-18,20-26H2,1-4H3
InChIKeyQIUYVVOSJHASQP-UHFFFAOYSA-N
MW683.84 g/mol
LogP2.65
Rot. Bonds22

About 1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol

1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol (PubChem CID 155365132) has the molecular formula C38H53NO10 and a molecular weight of 683.84 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol
PubChem CID155365132
Molecular FormulaC38H53NO10
Molecular Weight683.84 g/mol
Exact Mass683.37
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol
SMILESCOCC(O)COc1ccccc1OCC(O)COc1ccc(C(C)(C)c2ccc3c(c2)CC3(C)OCC(O)CN(CCO)CCO)cc1
InChIInChI=1S/C38H53NO10/c1-37(2,29-11-14-34-27(19-29)20-38(34,3)49-26-30(42)21-39(15-17-40)16-18-41)28-9-12-33(13-10-28)46-23-32(44)25-48-36-8-6-5-7-35(36)47-24-31(43)22-45-4/h5-14,19,30-32,40-44H,15-18,20-26H2,1-4H3
InChIKeyQIUYVVOSJHASQP-UHFFFAOYSA-N
XLogP2.65
TPSA150.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol with MolForge

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Related Compounds

1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane
CID 158405174
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 7998050
1-[4-[2-[4-(cyclopropylmethoxy)phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-ol
CID 59664378
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol
CID 41104142
1-(2-aminophenoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 61244457
(2S)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840949
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol (CID 155365132) is 1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol is COCC(O)COc1ccccc1OCC(O)COc1ccc(C(C)(C)c2ccc3c(c2)CC3(C)OCC(O)CN(CCO)CCO)cc1.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol?
The InChIKey is QIUYVVOSJHASQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53NO10/c1-37(2,29-11-14-34-27(19-29)20-38(34,3)49-26-30(42)21-39(15-17-40)16-18-41)28-9-12-33(13-10-28)46-23-32(44)25-48-36-8-6-5-7-35(36)47-24-31(43)22-45-4/h5-14,19,30-32,40-44H,15-18,20-26H2,1-4H3.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol?
1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol has a molecular weight of 683.84 g/mol, XLogP of 2.65, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol is sourced from PubChem (CID 155365132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).