2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid

C23H26BrNO5 — CID 67580743

IUPAC2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)C/C=C/c1ccc(OCc2ccccc2Br)c(OCC(=O)O)c1
InChIInChI=1S/C23H26BrNO5/c1-3-25(4-2)22(26)11-7-8-17-12-13-20(21(14-17)30-16-23(27)28)29-15-18-9-5-6-10-19(18)24/h5-10,12-14H,3-4,11,15-16H2,1-2H3,(H,27,28)/b8-7+
InChIKeyMEBSFNQFCQDQQF-BQYQJAHWSA-N
MW476.37 g/mol
LogP4.76
Rot. Bonds11

About 2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid

2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid (PubChem CID 67580743) has the molecular formula C23H26BrNO5 and a molecular weight of 476.37 g/mol. Its IUPAC name is 2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid
PubChem CID67580743
Molecular FormulaC23H26BrNO5
Molecular Weight476.37 g/mol
Exact Mass475.10
IUPAC Name2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)C/C=C/c1ccc(OCc2ccccc2Br)c(OCC(=O)O)c1
InChIInChI=1S/C23H26BrNO5/c1-3-25(4-2)22(26)11-7-8-17-12-13-20(21(14-17)30-16-23(27)28)29-15-18-9-5-6-10-19(18)24/h5-10,12-14H,3-4,11,15-16H2,1-2H3,(H,27,28)/b8-7+
InChIKeyMEBSFNQFCQDQQF-BQYQJAHWSA-N
XLogP4.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid
CID 102534267
(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 6210094
2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10646359
2-[(2-bromophenyl)methoxy]-N,N-diethylbenzamide
CID 112762956
2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-[(Z)-3-(diethylamino)-2-methyl-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 67579577
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497
N,N-diethyl-2-(2-methoxy-4-prop-1-enylphenoxy)acetamide
CID 78766081
3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol
CID 169454327
N-[3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enyl]acetamide
CID 169466602
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-ethoxybenzene
CID 43324658
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid (CID 67580743) is 2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid is CCN(CC)C(=O)C/C=C/c1ccc(OCc2ccccc2Br)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid?
The InChIKey is MEBSFNQFCQDQQF-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H26BrNO5/c1-3-25(4-2)22(26)11-7-8-17-12-13-20(21(14-17)30-16-23(27)28)29-15-18-9-5-6-10-19(18)24/h5-10,12-14H,3-4,11,15-16H2,1-2H3,(H,27,28)/b8-7+.
What are the key properties of 2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid?
2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid has a molecular weight of 476.37 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 67580743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).