(E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid

C23H19NO7 — CID 23948300

IUPAC(E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/C[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)c2ccccc12
InChIInChI=1S/C23H19NO7/c25-18-10-9-17(15-4-1-2-5-16(15)18)19(6-3-7-22(26)27)31-23(28)24-14-8-11-20-21(12-14)30-13-29-20/h1-5,7-12,19,25H,6,13H2,(H,24,28)(H,26,27)/b7-3+/t19-/m0/s1
InChIKeyZPEFDLQYSNWFAL-CZXUKVBWSA-N
MW421.41 g/mol
LogP4.59
Rot. Bonds6

About (E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid

(E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid (PubChem CID 23948300) has the molecular formula C23H19NO7 and a molecular weight of 421.41 g/mol. Its IUPAC name is (E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid
PubChem CID23948300
Molecular FormulaC23H19NO7
Molecular Weight421.41 g/mol
Exact Mass421.12
IUPAC Name(E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/C[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)c2ccccc12
InChIInChI=1S/C23H19NO7/c25-18-10-9-17(15-4-1-2-5-16(15)18)19(6-3-7-22(26)27)31-23(28)24-14-8-11-20-21(12-14)30-13-29-20/h1-5,7-12,19,25H,6,13H2,(H,24,28)(H,26,27)/b7-3+/t19-/m0/s1
InChIKeyZPEFDLQYSNWFAL-CZXUKVBWSA-N
XLogP4.59
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.59
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,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)-4,4-dimethylpent-2-enoic acid
CID 23976430
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892424
[(E,1S,2S)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920661
[(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate
CID 23747989
(E,4R,5R)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23864864
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23807971
[(E,1S,2R)-1-(5-bromo-2-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23778799
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
[(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920953
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23864948
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-methylpropanediamide
CID 108946171
(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,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid?
The IUPAC name of (E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid (CID 23948300) is (E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid.
What is the SMILES notation for (E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid?
The canonical SMILES for (E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid is O=C(O)/C=C/C[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)c2ccccc12.
What is the InChIKey of (E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid?
The InChIKey is ZPEFDLQYSNWFAL-CZXUKVBWSA-N. The full InChI is InChI=1S/C23H19NO7/c25-18-10-9-17(15-4-1-2-5-16(15)18)19(6-3-7-22(26)27)31-23(28)24-14-8-11-20-21(12-14)30-13-29-20/h1-5,7-12,19,25H,6,13H2,(H,24,28)(H,26,27)/b7-3+/t19-/m0/s1.
What are the key properties of (E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid?
(E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid has a molecular weight of 421.41 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid is sourced from PubChem (CID 23948300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).