(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid

C23H26BrNO6 — CID 23920927

IUPAC(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
SMILESC[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C23H26BrNO6/c1-16(5-2-3-8-21(27)28)22(17-6-4-7-20(15-17)30-14-13-26)31-23(29)25-19-11-9-18(24)10-12-19/h3-4,6-12,15-16,22,26H,2,5,13-14H2,1H3,(H,25,29)(H,27,28)/b8-3+/t16-,22+/m1/s1
InChIKeyAYUZKENGFOCLAC-BBUDVVLJSA-N
MW492.37 g/mol
LogP5.17
Rot. Bonds11

About (E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid

(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid (PubChem CID 23920927) has the molecular formula C23H26BrNO6 and a molecular weight of 492.37 g/mol. Its IUPAC name is (E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
PubChem CID23920927
Molecular FormulaC23H26BrNO6
Molecular Weight492.37 g/mol
Exact Mass491.09
IUPAC Name(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
SMILESC[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C23H26BrNO6/c1-16(5-2-3-8-21(27)28)22(17-6-4-7-20(15-17)30-14-13-26)31-23(29)25-19-11-9-18(24)10-12-19/h3-4,6-12,15-16,22,26H,2,5,13-14H2,1H3,(H,25,29)(H,27,28)/b8-3+/t16-,22+/m1/s1
InChIKeyAYUZKENGFOCLAC-BBUDVVLJSA-N
XLogP5.17
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-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

Frequently Asked Questions

What is the IUPAC name of (E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid?
The IUPAC name of (E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid (CID 23920927) is (E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid.
What is the SMILES notation for (E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid?
The canonical SMILES for (E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid is C[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1.
What is the InChIKey of (E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid?
The InChIKey is AYUZKENGFOCLAC-BBUDVVLJSA-N. The full InChI is InChI=1S/C23H26BrNO6/c1-16(5-2-3-8-21(27)28)22(17-6-4-7-20(15-17)30-14-13-26)31-23(29)25-19-11-9-18(24)10-12-19/h3-4,6-12,15-16,22,26H,2,5,13-14H2,1H3,(H,25,29)(H,27,28)/b8-3+/t16-,22+/m1/s1.
What are the key properties of (E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid?
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid has a molecular weight of 492.37 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid is sourced from PubChem (CID 23920927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).