2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid

C29H31NO5 — CID 10504667

IUPAC2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(c2ccccc2)c2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C29H31NO5/c1-4-30(5-2)27(31)18-21(3)24-16-17-25(26(19-24)34-20-28(32)33)35-29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19,29H,4-5,20H2,1-3H3,(H,32,33)/b21-18+
InChIKeyGSEDSUKYJKVJSE-DYTRJAOYSA-N
MW473.57 g/mol
LogP5.59
Rot. Bonds11

About 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid

2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid (PubChem CID 10504667) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
PubChem CID10504667
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(c2ccccc2)c2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C29H31NO5/c1-4-30(5-2)27(31)18-21(3)24-16-17-25(26(19-24)34-20-28(32)33)35-29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19,29H,4-5,20H2,1-3H3,(H,32,33)/b21-18+
InChIKeyGSEDSUKYJKVJSE-DYTRJAOYSA-N
XLogP5.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid (CID 10504667) is 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(OC(c2ccccc2)c2ccccc2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
The InChIKey is GSEDSUKYJKVJSE-DYTRJAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-4-30(5-2)27(31)18-21(3)24-16-17-25(26(19-24)34-20-28(32)33)35-29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19,29H,4-5,20H2,1-3H3,(H,32,33)/b21-18+.
What are the key properties of 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid?
2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid has a molecular weight of 473.57 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 10504667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).