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

C28H29NO7 — CID 23948948

IUPAC(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
SMILESO=C(O)/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H29NO7/c30-19-20-34-23-17-15-21(16-18-23)27(36-28(33)29-22-9-3-1-4-10-22)25(13-7-8-14-26(31)32)35-24-11-5-2-6-12-24/h1-6,8-12,14-18,25,27,30H,7,13,19-20H2,(H,29,33)(H,31,32)/b14-8+/t25-,27-/m0/s1
InChIKeySYOWEZHLTSRZGS-MWMWPLPYSA-N
MW491.54 g/mol
LogP5.22
Rot. Bonds13

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

(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid (PubChem CID 23948948) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is (E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid.

Molecular Properties

Compound Name(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
PubChem CID23948948
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
SMILESO=C(O)/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H29NO7/c30-19-20-34-23-17-15-21(16-18-23)27(36-28(33)29-22-9-3-1-4-10-22)25(13-7-8-14-26(31)32)35-24-11-5-2-6-12-24/h1-6,8-12,14-18,25,27,30H,7,13,19-20H2,(H,29,33)(H,31,32)/b14-8+/t25-,27-/m0/s1
InChIKeySYOWEZHLTSRZGS-MWMWPLPYSA-N
XLogP5.22
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.22
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)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
(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,1S,2S)-7-(hydroxyamino)-1-(4-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749957
(E,6S,7S)-7-(benzoylcarbamoyloxy)-7-(4-hydroxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23836683
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232
(E,6S,7S)-7-(5-bromo-2-hydroxyphenyl)-7-[(4-bromophenyl)carbamoyloxy]-6-phenoxyhept-2-enoic acid
CID 23976575
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-phenoxyhept-2-enoic acid
CID 23920428
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803
(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865139
(E,6R,7R)-7-[(4-cyanophenyl)carbamoyloxy]-7-(4-hydroxynaphthalen-1-yl)-6-phenoxyhept-2-enoic acid
CID 23920498

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The IUPAC name of (E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid (CID 23948948) is (E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid.
What is the SMILES notation for (E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The canonical SMILES for (E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid is O=C(O)/C=C/CC[C@H](Oc1ccccc1)[C@@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1.
What is the InChIKey of (E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid?
The InChIKey is SYOWEZHLTSRZGS-MWMWPLPYSA-N. The full InChI is InChI=1S/C28H29NO7/c30-19-20-34-23-17-15-21(16-18-23)27(36-28(33)29-22-9-3-1-4-10-22)25(13-7-8-14-26(31)32)35-24-11-5-2-6-12-24/h1-6,8-12,14-18,25,27,30H,7,13,19-20H2,(H,29,33)(H,31,32)/b14-8+/t25-,27-/m0/s1.
What are the key properties of (E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid?
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid has a molecular weight of 491.54 g/mol, XLogP of 5.22, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid is sourced from PubChem (CID 23948948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).