(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid

C19H18BrNO6 — CID 23749951

IUPAC(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
SMILESCO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1
InChIInChI=1S/C19H18BrNO6/c1-26-16(10-11-17(23)24)18(12-2-8-15(22)9-3-12)27-19(25)21-14-6-4-13(20)5-7-14/h2-11,16,18,22H,1H3,(H,21,25)(H,23,24)/b11-10+/t16-,18-/m0/s1
InChIKeyJLCDSXTTXPFTIU-FNPQLZQRSA-N
MW436.26 g/mol
LogP4.10
Rot. Bonds7

About (E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid

(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid (PubChem CID 23749951) has the molecular formula C19H18BrNO6 and a molecular weight of 436.26 g/mol. Its IUPAC name is (E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
PubChem CID23749951
Molecular FormulaC19H18BrNO6
Molecular Weight436.26 g/mol
Exact Mass435.03
IUPAC Name(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid
SMILESCO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1
InChIInChI=1S/C19H18BrNO6/c1-26-16(10-11-17(23)24)18(12-2-8-15(22)9-3-12)27-19(25)21-14-6-4-13(20)5-7-14/h2-11,16,18,22H,1H3,(H,21,25)(H,23,24)/b11-10+/t16-,18-/m0/s1
InChIKeyJLCDSXTTXPFTIU-FNPQLZQRSA-N
XLogP4.10
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid
CID 23749737
(E,4S,5S)-5-(4-hydroxyphenyl)-4-methoxy-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
CID 23976759
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23892669
(E,4S,5S)-5-[(4-acetylphenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-phenoxypent-2-enoic acid
CID 23836685
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid
CID 23948638
(E,4R,5R)-5-[(4-acetylphenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methoxypent-2-enoic acid
CID 23807760
[(E,1S,2S)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-5-oxo-2-phenoxypent-3-enyl] N-(4-bromophenyl)carbamate
CID 23864964
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23920822
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid
CID 23836427
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid
CID 23976502
[(E,1R,2S)-5-(hydroxyamino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23749936
(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-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid?
The IUPAC name of (E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid (CID 23749951) is (E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid.
What is the SMILES notation for (E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid?
The canonical SMILES for (E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid is CO[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)cc1.
What is the InChIKey of (E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid?
The InChIKey is JLCDSXTTXPFTIU-FNPQLZQRSA-N. The full InChI is InChI=1S/C19H18BrNO6/c1-26-16(10-11-17(23)24)18(12-2-8-15(22)9-3-12)27-19(25)21-14-6-4-13(20)5-7-14/h2-11,16,18,22H,1H3,(H,21,25)(H,23,24)/b11-10+/t16-,18-/m0/s1.
What are the key properties of (E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid?
(E,4S,5S)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid has a molecular weight of 436.26 g/mol, XLogP of 4.10, 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-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)-4-methoxypent-2-enoic acid is sourced from PubChem (CID 23749951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).