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

C23H26BrNO7 — CID 23892902

IUPAC(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
SMILESCO[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C23H26BrNO7/c1-30-20(7-2-3-8-21(27)28)22(16-5-4-6-19(15-16)31-14-13-26)32-23(29)25-18-11-9-17(24)10-12-18/h3-6,8-12,15,20,22,26H,2,7,13-14H2,1H3,(H,25,29)(H,27,28)/b8-3+/t20-,22-/m1/s1
InChIKeyBCYZDLZSULIDGT-DGEBXSHGSA-N
MW508.37 g/mol
LogP4.55
Rot. Bonds12

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

(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid (PubChem CID 23892902) has the molecular formula C23H26BrNO7 and a molecular weight of 508.37 g/mol. Its IUPAC name is (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
PubChem CID23892902
Molecular FormulaC23H26BrNO7
Molecular Weight508.37 g/mol
Exact Mass507.09
IUPAC Name(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
SMILESCO[C@H](CC/C=C/C(=O)O)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C23H26BrNO7/c1-30-20(7-2-3-8-21(27)28)22(16-5-4-6-19(15-16)31-14-13-26)32-23(29)25-18-11-9-17(24)10-12-18/h3-6,8-12,15,20,22,26H,2,7,13-14H2,1H3,(H,25,29)(H,27,28)/b8-3+/t20-,22-/m1/s1
InChIKeyBCYZDLZSULIDGT-DGEBXSHGSA-N
XLogP4.55
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.37
LogP ≤ 54.55
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)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
(E,6S,7S)-7-(1,3-benzodioxol-5-ylcarbamoyloxy)-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865139
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-[3-(2-hydroxyethoxy)phenyl]pent-2-enoic acid
CID 23750076
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23808140
(E,6S,7S)-7-[4-(2-hydroxyethoxy)phenyl]-6-phenoxy-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23948948
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
[(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,1S)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23976867

Frequently Asked Questions

What is the IUPAC name of (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
The IUPAC name of (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid (CID 23892902) is (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid.
What is the SMILES notation for (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
The canonical SMILES for (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid is CO[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,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
The InChIKey is BCYZDLZSULIDGT-DGEBXSHGSA-N. The full InChI is InChI=1S/C23H26BrNO7/c1-30-20(7-2-3-8-21(27)28)22(16-5-4-6-19(15-16)31-14-13-26)32-23(29)25-18-11-9-17(24)10-12-18/h3-6,8-12,15,20,22,26H,2,7,13-14H2,1H3,(H,25,29)(H,27,28)/b8-3+/t20-,22-/m1/s1.
What are the key properties of (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid?
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid has a molecular weight of 508.37 g/mol, XLogP of 4.55, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid is sourced from PubChem (CID 23892902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).