(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid

C24H29NO7 — CID 23893094

IUPAC(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
SMILESCCO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1
InChIInChI=1S/C24H29NO7/c1-2-30-21(10-6-7-11-22(27)28)23(18-12-14-20(15-13-18)31-17-16-26)32-24(29)25-19-8-4-3-5-9-19/h3-5,7-9,11-15,21,23,26H,2,6,10,16-17H2,1H3,(H,25,29)(H,27,28)/b11-7+/t21-,23-/m0/s1
InChIKeyOZQYBTRHOHWEGU-TYPFIXKOSA-N
MW443.50 g/mol
LogP4.17
Rot. Bonds13

About (E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid

(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid (PubChem CID 23893094) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is (E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
PubChem CID23893094
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
SMILESCCO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1
InChIInChI=1S/C24H29NO7/c1-2-30-21(10-6-7-11-22(27)28)23(18-12-14-20(15-13-18)31-17-16-26)32-24(29)25-19-8-4-3-5-9-19/h3-5,7-9,11-15,21,23,26H,2,6,10,16-17H2,1H3,(H,25,29)(H,27,28)/b11-7+/t21-,23-/m0/s1
InChIKeyOZQYBTRHOHWEGU-TYPFIXKOSA-N
XLogP4.17
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23779245
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807994
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
CID 23976999
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate
CID 23921063
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217
[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23921129

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The IUPAC name of (E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid (CID 23893094) is (E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid.
What is the SMILES notation for (E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The canonical SMILES for (E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid is CCO[C@@H](CC/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1.
What is the InChIKey of (E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The InChIKey is OZQYBTRHOHWEGU-TYPFIXKOSA-N. The full InChI is InChI=1S/C24H29NO7/c1-2-30-21(10-6-7-11-22(27)28)23(18-12-14-20(15-13-18)31-17-16-26)32-24(29)25-19-8-4-3-5-9-19/h3-5,7-9,11-15,21,23,26H,2,6,10,16-17H2,1H3,(H,25,29)(H,27,28)/b11-7+/t21-,23-/m0/s1.
What are the key properties of (E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid?
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.17, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid is sourced from PubChem (CID 23893094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).