2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid

C20H20ClNO4 — CID 170494560

IUPAC2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H20ClNO4/c21-18-10-9-16(17(12-18)13-19(23)24)8-4-5-11-22-20(25)26-14-15-6-2-1-3-7-15/h1-4,6-10,12H,5,11,13-14H2,(H,22,25)(H,23,24)
InChIKeyJDNQYQHJIUKAHO-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.30
Rot. Bonds8

About 2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid

2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid (PubChem CID 170494560) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
PubChem CID170494560
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cl)ccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H20ClNO4/c21-18-10-9-16(17(12-18)13-19(23)24)8-4-5-11-22-20(25)26-14-15-6-2-1-3-7-15/h1-4,6-10,12H,5,11,13-14H2,(H,22,25)(H,23,24)
InChIKeyJDNQYQHJIUKAHO-UHFFFAOYSA-N
XLogP4.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170493609
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid (CID 170494560) is 2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid is O=C(O)Cc1cc(Cl)ccc1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of 2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid?
The InChIKey is JDNQYQHJIUKAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c21-18-10-9-16(17(12-18)13-19(23)24)8-4-5-11-22-20(25)26-14-15-6-2-1-3-7-15/h1-4,6-10,12H,5,11,13-14H2,(H,22,25)(H,23,24).
What are the key properties of 2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid?
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid has a molecular weight of 373.84 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 170494560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).