(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid

C24H29NO7 — CID 23750057

IUPAC(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
SMILESCCO[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1cccc(OCCO)c1
InChIInChI=1S/C24H29NO7/c1-2-30-21(13-6-7-14-22(27)28)23(18-9-8-12-20(17-18)31-16-15-26)32-24(29)25-19-10-4-3-5-11-19/h3-5,7-12,14,17,21,23,26H,2,6,13,15-16H2,1H3,(H,25,29)(H,27,28)/b14-7+/t21-,23-/m1/s1
InChIKeyYUWFLDGVTOWTGZ-VCVRNLIUSA-N
MW443.50 g/mol
LogP4.17
Rot. Bonds13

About (E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid

(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid (PubChem CID 23750057) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is (E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid.

Molecular Properties

Compound Name(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
PubChem CID23750057
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
SMILESCCO[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1cccc(OCCO)c1
InChIInChI=1S/C24H29NO7/c1-2-30-21(13-6-7-14-22(27)28)23(18-9-8-12-20(17-18)31-16-15-26)32-24(29)25-19-10-4-3-5-11-19/h3-5,7-12,14,17,21,23,26H,2,6,13,15-16H2,1H3,(H,25,29)(H,27,28)/b14-7+/t21-,23-/m1/s1
InChIKeyYUWFLDGVTOWTGZ-VCVRNLIUSA-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,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
(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,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23948782
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948
(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865139
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate
CID 23865122
[(E,1R,2R)-2-ethoxy-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807938
[(E,1R,2R)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxohept-5-enyl] N-phenylcarbamate
CID 23807994
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23808140

Frequently Asked Questions

What is the IUPAC name of (E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The IUPAC name of (E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid (CID 23750057) is (E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid.
What is the SMILES notation for (E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The canonical SMILES for (E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid is CCO[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccccc1)c1cccc(OCCO)c1.
What is the InChIKey of (E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The InChIKey is YUWFLDGVTOWTGZ-VCVRNLIUSA-N. The full InChI is InChI=1S/C24H29NO7/c1-2-30-21(13-6-7-14-22(27)28)23(18-9-8-12-20(17-18)31-16-15-26)32-24(29)25-19-10-4-3-5-11-19/h3-5,7-12,14,17,21,23,26H,2,6,13,15-16H2,1H3,(H,25,29)(H,27,28)/b14-7+/t21-,23-/m1/s1.
What are the key properties of (E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid?
(E,6R,7R)-6-ethoxy-7-[3-(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,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid is sourced from PubChem (CID 23750057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).