[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate

C23H29NO7 — CID 23976999

IUPAC[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
SMILESCCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C23H29NO7/c1-3-29-21(12-13-25)22(18-6-10-20(11-7-18)30-15-14-26)31-23(28)24-19-8-4-17(5-9-19)16(2)27/h4-11,21-22,25-26H,3,12-15H2,1-2H3,(H,24,28)/t21-,22-/m1/s1
InChIKeyBZZSZWMIAYEMCC-FGZHOGPDSA-N
MW431.49 g/mol
LogP3.34
Rot. Bonds12

About [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate

[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate (PubChem CID 23976999) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
PubChem CID23976999
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
SMILESCCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C23H29NO7/c1-3-29-21(12-13-25)22(18-6-10-20(11-7-18)30-15-14-26)31-23(28)24-19-8-4-17(5-9-19)16(2)27/h4-11,21-22,25-26H,3,12-15H2,1-2H3,(H,24,28)/t21-,22-/m1/s1
InChIKeyBZZSZWMIAYEMCC-FGZHOGPDSA-N
XLogP3.34
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23779245
[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948946
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312
[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23948782
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23921129
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(4-hydroxyphenyl)butyl] 2-sulfanylacetate
CID 23920831
[(1R,2R)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-acetylphenyl)carbamate
CID 23807933
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23808146
[(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23920909
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate (CID 23976999) is [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate is CCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C(C)=O)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate?
The InChIKey is BZZSZWMIAYEMCC-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H29NO7/c1-3-29-21(12-13-25)22(18-6-10-20(11-7-18)30-15-14-26)31-23(28)24-19-8-4-17(5-9-19)16(2)27/h4-11,21-22,25-26H,3,12-15H2,1-2H3,(H,24,28)/t21-,22-/m1/s1.
What are the key properties of [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate?
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate has a molecular weight of 431.49 g/mol, XLogP of 3.34, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23976999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).