(E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid

C23H21NO6 — CID 23976759

IUPAC(E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
SMILESCO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C23H21NO6/c1-29-20(13-14-21(26)27)22(16-9-11-17(25)12-10-16)30-23(28)24-19-8-4-6-15-5-2-3-7-18(15)19/h2-14,20,22,25H,1H3,(H,24,28)(H,26,27)/b14-13+/t20-,22-/m0/s1
InChIKeyJCQRKKGNLWZDJY-IEEUGTCFSA-N
MW407.42 g/mol
LogP4.49
Rot. Bonds7

About (E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid

(E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid (PubChem CID 23976759) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
PubChem CID23976759
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
SMILESCO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C23H21NO6/c1-29-20(13-14-21(26)27)22(16-9-11-17(25)12-10-16)30-23(28)24-19-8-4-6-15-5-2-3-7-18(15)19/h2-14,20,22,25H,1H3,(H,24,28)(H,26,27)/b14-13+/t20-,22-/m0/s1
InChIKeyJCQRKKGNLWZDJY-IEEUGTCFSA-N
XLogP4.49
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,6S,7S)-7-(4-hydroxyphenyl)-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
CID 23892722
(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23948258
(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23749951
(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-5-(naphthalen-1-ylcarbamoyloxy)-4-phenoxypent-2-enoic acid
CID 23976516
(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid
CID 23836685
[(3S,4R)-4-(4-hydroxyphenyl)-3-methyl-4-(naphthalen-1-ylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23749937
[(E,1S,2S)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
CID 23976567
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
CID 23778973
[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23749936
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-7-(hydroxyamino)-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23948583
[(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate
CID 23864964
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
CID 23807657

Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid?
The IUPAC name of (E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid (CID 23976759) is (E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid.
What is the SMILES notation for (E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid?
The canonical SMILES for (E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid is CO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccc(O)cc1.
What is the InChIKey of (E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid?
The InChIKey is JCQRKKGNLWZDJY-IEEUGTCFSA-N. The full InChI is InChI=1S/C23H21NO6/c1-29-20(13-14-21(26)27)22(16-9-11-17(25)12-10-16)30-23(28)24-19-8-4-6-15-5-2-3-7-18(15)19/h2-14,20,22,25H,1H3,(H,24,28)(H,26,27)/b14-13+/t20-,22-/m0/s1.
What are the key properties of (E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid?
(E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid has a molecular weight of 407.42 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid is sourced from PubChem (CID 23976759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).