[(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate

C27H29NO7 — CID 23920909

IUPAC[(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H](c2ccccc2OCCO)[C@H](CCO)Oc2ccccc2)cc1
InChIInChI=1S/C27H29NO7/c1-19(31)20-11-13-21(14-12-20)28-27(32)35-26(23-9-5-6-10-24(23)33-18-17-30)25(15-16-29)34-22-7-3-2-4-8-22/h2-14,25-26,29-30H,15-18H2,1H3,(H,28,32)/t25-,26-/m0/s1
InChIKeyUVXHBCMQYVHBDQ-UIOOFZCWSA-N
MW479.53 g/mol
LogP4.38
Rot. Bonds12

About [(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate

[(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate (PubChem CID 23920909) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is [(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
PubChem CID23920909
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Name[(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H](c2ccccc2OCCO)[C@H](CCO)Oc2ccccc2)cc1
InChIInChI=1S/C27H29NO7/c1-19(31)20-11-13-21(14-12-20)28-27(32)35-26(23-9-5-6-10-24(23)33-18-17-30)25(15-16-29)34-22-7-3-2-4-8-22/h2-14,25-26,29-30H,15-18H2,1H3,(H,28,32)/t25-,26-/m0/s1
InChIKeyUVXHBCMQYVHBDQ-UIOOFZCWSA-N
XLogP4.38
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,2S)-1-(5-bromo-2-hydroxyphenyl)-4-hydroxy-2-phenoxybutyl] N-(4-acetylphenyl)carbamate
CID 23778853
[(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948709
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23865010
[(1R,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-methylbutyl] N-(4-cyanophenyl)carbamate
CID 23865033
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
CID 23976999
[(1R,2R)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-bromophenyl)carbamate
CID 23778689
(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23892851
[(1S,2S)-4-hydroxy-1-(4-hydroxynaphthalen-1-yl)-2-phenoxybutyl] N-(4-cyanophenyl)carbamate
CID 23807731
[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948719
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23807630
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23948296
(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 [(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate?
The IUPAC name of [(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate (CID 23920909) is [(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@@H](c2ccccc2OCCO)[C@H](CCO)Oc2ccccc2)cc1.
What is the InChIKey of [(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate?
The InChIKey is UVXHBCMQYVHBDQ-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H29NO7/c1-19(31)20-11-13-21(14-12-20)28-27(32)35-26(23-9-5-6-10-24(23)33-18-17-30)25(15-16-29)34-22-7-3-2-4-8-22/h2-14,25-26,29-30H,15-18H2,1H3,(H,28,32)/t25-,26-/m0/s1.
What are the key properties of [(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate?
[(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate has a molecular weight of 479.53 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)phenyl]-2-phenoxybutyl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23920909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).