(E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid

C23H27NO6 — CID 23779056

IUPAC(E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid
SMILESCc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)O)c2ccccc2OCCO)cc1
InChIInChI=1S/C23H27NO6/c1-17-11-13-18(14-12-17)24-23(28)30-21(9-3-2-4-10-22(26)27)19-7-5-6-8-20(19)29-16-15-25/h4-8,10-14,21,25H,2-3,9,15-16H2,1H3,(H,24,28)(H,26,27)/b10-4+/t21-/m0/s1
InChIKeyQOJIWASEVAWPEF-TVIPLOHISA-N
MW413.47 g/mol
LogP4.47
Rot. Bonds11

About (E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid

(E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid (PubChem CID 23779056) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid.

Molecular Properties

Compound Name(E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid
PubChem CID23779056
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid
SMILESCc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)O)c2ccccc2OCCO)cc1
InChIInChI=1S/C23H27NO6/c1-17-11-13-18(14-12-17)24-23(28)30-21(9-3-2-4-10-22(26)27)19-7-5-6-8-20(19)29-16-15-25/h4-8,10-14,21,25H,2-3,9,15-16H2,1H3,(H,24,28)(H,26,27)/b10-4+/t21-/m0/s1
InChIKeyQOJIWASEVAWPEF-TVIPLOHISA-N
XLogP4.47
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,5R)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23920884
(E,7S)-7-[(4-cyanophenyl)carbamoyloxy]-7-[2-(2-hydroxyethoxy)phenyl]-6,6-dimethylhept-2-enoic acid
CID 23836713
(E,4R,5R)-5-[2-(2-hydroxyethoxy)phenyl]-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23892851
(E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
CID 23976838
[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948719
[(E,1R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23807774
(E,4S,5S)-5-[(4-cyanophenyl)carbamoyloxy]-5-[2-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enoic acid
CID 23892856
(E,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-cyanophenyl)carbamoyloxy]hept-2-enoic acid
CID 23836459
(E,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(2-hydroxy-5-iodophenyl)hept-2-enoic acid
CID 23892608
[(1R)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-phenylcarbamate
CID 23808265
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948

Frequently Asked Questions

What is the IUPAC name of (E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid?
The IUPAC name of (E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid (CID 23779056) is (E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid.
What is the SMILES notation for (E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid?
The canonical SMILES for (E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid is Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)O)c2ccccc2OCCO)cc1.
What is the InChIKey of (E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid?
The InChIKey is QOJIWASEVAWPEF-TVIPLOHISA-N. The full InChI is InChI=1S/C23H27NO6/c1-17-11-13-18(14-12-17)24-23(28)30-21(9-3-2-4-10-22(26)27)19-7-5-6-8-20(19)29-16-15-25/h4-8,10-14,21,25H,2-3,9,15-16H2,1H3,(H,24,28)(H,26,27)/b10-4+/t21-/m0/s1.
What are the key properties of (E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid?
(E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid has a molecular weight of 413.47 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S)-7-[2-(2-hydroxyethoxy)phenyl]-7-[(4-methylphenyl)carbamoyloxy]hept-2-enoic acid is sourced from PubChem (CID 23779056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).